Lig_ID PDB_ID Lig_Entity_ID Lig_Name Lig_Formula Lig_SMILES Lig_MW Lig_ChEMBL_ID Lig_DrugBank_ID Occurence Lig_Structure Lig_Structure_Uncharged Lig_SMILES_Uncharged Lig_Conformer Lig_Of_Interest Lig_Completeness Lig_Occupancy Lig_RSCC Lig_RSR Lig_RMSZ_Bonds Lig_RMSZ_Angles Lig_Alt_Conf Title Nonpolymer_Entity_Count Protein_Entity_Count Exp_Method Cryst_Method Deposit_Date Resolution DOI Source_Organism R_Free Keywords REMARK_280 REMARK_610 pH Cryst_Technique Sequence Sequence_Length Mutation_Count Gene_Name MW Name Mutations EC_Number Peptidic_Inhibitor Lig_Missing_Atoms PDBbind_Resolution PDBbind_Release_Year PDBbind_Comment PDBbind_Uniprot_Id PDBbind_Protein_Name PDBbind_-Logkd/Ki PDBbind_Kd/Ki PDBbind_Kd_Or_Ki_Or_Ic50 PDBbind_Relation PDBbind_Value PDBbind_Unit PDBbind_Standard_Value PDBbind_Standard_Unit Chain Num_Ligs Orthosteric Allosteric Pockets_Assigned Multisite Same_Number Same_Binding_Site Same_Orientation Lig_Order_in_.pdb
0RW 4YXR 4YXR_3 3-methyl-2H-indazole C8H8N2 Cc1c2ccccc2n[nH]1 132.163 ['CHEMBL1762732'] NaN 1
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 Cc1[nH]nc2ccccc12 [NaN] [N] [1.0] [1.0] [NaN] [NaN] [1.55] [1.44] 0 CRYSTAL STRUCTURE OF PKA IN COMPLEX WITH inhibitor. 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Protein: Mes-Bis-Tris 30Mm pH 6,4, Lithium Chloride 75Mm, Dithiothreitol 1Mm, Ethylenediaminetetraacetic Acid Disodium Salt 0,1Mm, Mega 8 0,15Mm, Pka 10Mg/Ml Reservoir: Methanol 22% 2015-03-23 2.000 https://doi.org/10.1002/anie.201500671 Bos taurus 0.252 Transferase Crystal Solvent Content, Vs (%): 51.69 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: Protein: Mes-Bis-Tris 30Mm pH 6,4, Lithium Chloride 75Mm, Dithiothreitol 1Mm, Ethylenediaminetetraacetic Acid Disodium Salt 0,1Mm, Mega 8 0, 15Mm, Pka 10Mg/Ml Reservoir: Methanol 22%, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6 soaked GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 PKACA 40.707 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
152 5N3N 5N3N_3 CARNITINE C7H16NO3 C[N+](C)(C)C[C@@H](CC(=O)O)O 162.207 ['CHEMBL1229656'] ['DB02648'] 1
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 C[N+](C)(C)C[C@H](O)CC(=O)O [NaN] [Y] [1.0] [1.0] [0.963] [0.139] [0.77] [0.76] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.224 NaN Cricetulus griseus 0.1529 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN MGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 351 0 PKACA 40.919 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [0.0] [1.0] [X] [False] True True True Allosteric
15I 3ZO2 3ZO2_3 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine C14H20N6 c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCNC4)CC3 272.349 ['CHEMBL2420911'] NaN 1
Mol
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 c1nc(N2CCC3(CCCNC3)CC2)c2nc[nH]c2n1 [NaN] [Y] [1.0] [1.0] [0.974] [0.087] [1.75] [1.45] 0 The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors 4 2 X-Ray Diffraction NaN; 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius 2013-02-20 1.980 https://doi.org/10.1016/j.bmc.2013.07.021 Bos taurus 0.1909 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 54.53 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius, Temperature 277K NaN 6.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.998 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 1.98 2013.0 ligand is compound 14 P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 7.10 IC=80nM IC50 = 80.000 nM 80.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
1LQ 6Y0B 6Y0B_3 quinazolin-4-amine C8H7N3 c1ccc2c(c1)c(ncn2)N 145.161 ['CHEMBL266128'] NaN 1
Mol
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 Nc1ncnc2ccccc12 [NaN] [Y] [1.0] [1.0] [0.959] [0.078] [0.26] [0.66] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega 8, 10Mm Quinazolin-4-Amine In Dmso, 0.5 Mm Pki (5-24) And 22 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-02-07 1.710 NaN Cricetulus griseus 0.2122 Transferase Crystal Solvent Content, Vs (%): 55.81 Matthews Coefficient, Vm (Angstroms**3/Da): 2.78 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega 8, 10Mm Quinazolin-4-Amine In Dmso, 0.5 Mm Pki (5-24) And 22 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
1SB 3OVV 3OVV_3 N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide C16H16N2O3 COc1cccc(c1)CC(=O)N/N=C/c2ccc(cc2)O 284.31 NaN NaN 1
Mol
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 COc1cccc(CC(=O)N/N=C/c2ccc(O)cc2)c1 [NaN] [Y] [1.0] [1.0] [0.95] [0.093] [1.36] [2.56] 0 Human cAMP-dependent protein kinase in complex with an inhibitor 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 2010-09-17 1.580 NaN Homo sapiens 0.2318 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 52.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
1SQ 7AXW 7AXW_3 ISOQUINOLIN-1-AMINE C9H8N2 c1ccc2c(c1)ccnc2N 144.173 ['CHEMBL62083'] NaN 1
Mol
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 Nc1nccc2ccccc12 [NaN] [Y] [1.0] [1.0] [0.956] [0.078] [NaN] [NaN] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1-aminoisoquinoline and PKI (5-24) 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of 1-Aminoisoquinoline (Solved In Dmso, 100Mm) And 20% (V/V) Meoh 2020-11-10 1.690 NaN Cricetulus griseus 0.2193 Transferase Crystal Solvent Content, Vs (%): 55.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.77 Crystallization Conditions: 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of 1-Aminoisoquinoline (Solved In Dmso, 100Mm) And 20% (V/V) Meoh, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
2PY 2OH0 2OH0_3 (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE C23H21N5O c1cc2c(cc1c3cc(cnc3)OC[C@H](CC4=C5C=CC=CC5N=C4)N)cn[nH]2 383.446 NaN ['DB06977'] 1
Mol
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 N[C@H](COc1cncc(-c2ccc3[nH]ncc3c2)c1)CC1=C2C=CC=CC2N=C1 [NaN] [Y] [1.0] [0.9655] [NaN] [NaN] [1.98] [1.43] 0 Crystal structure of Protein Kinase A in complex with Pyridine-Pyrazolopyridine Based Inhibitors 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Vapor Diffusion, Hanging Drop 2007-01-09 2.200 https://doi.org/10.1016/j.bmc.2007.01.010 Bos taurus 0.32 Transferase Crystal Solvent Content, Vs (%): 51.46 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: Vapor Diffusion, Hanging Drop NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.678 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit NaN 2.7.11.11 True [No] 2.20 2007.0 NaN P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 7.74 IC=18nM IC50 = 18.000 nM 18.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
2SB 3OWP 3OWP_3 (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide C15H14BrN3O2 c1ccc(cc1)[C@@H](C(=O)N/N=C/c2ccc(c(c2)Br)O)N 348.195 NaN NaN 1
Mol
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 N[C@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1ccccc1 [NaN] [Y] [1.0] [1.0] [0.987] [0.101] [1.29] [2.07] 0 Human cAMP-dependent protein kinase in complex with an inhibitor 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 2010-09-20 1.880 NaN Homo sapiens 0.2113 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.99 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
35R 5N23 5N23_3 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea C19H23N7O2 c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5 381.432 ['CHEMBL495727'] ['DB05169'] 1
Mol
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 O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 [A, B] [Y, Y] [1.0, 1.0] [0.61, 0.39] [0.887, 0.887] [0.172, 0.172] [2.73, 2.82] [1.27, 1.42] 2 Protein kinase A mutants as surrogate model for Aurora B with AT9283 inhibitor 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 12-26 % (V/V) Methanol 2017-02-07 2.088 NaN Homo sapiens 0.239 Transferase Crystal Solvent Content, Vs (%): 50.87 Matthews Coefficient, Vm (Angstroms**3/Da): 2.50 Crystallization Conditions: 12-26 % (V/V) Methanol, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 7.5 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTPWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 352 6 PKACA 41.034 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha K47R, L95Q, M120L, V123A, Q181K,T183A 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
3AB 5N3Q 5N3Q_3 3-aminobenzamide C7H8N2O c1cc(cc(c1)N)C(=O)N 136.151 ['CHEMBL81977'] NaN 1
Mol
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 NC(=O)c1cccc(N)c1 [NaN, NaN] [N, N] [1.0, 1.0] [1.0, 0.61] [0.975, 0.876] [0.061, 0.117] [0.41, 0.2] [0.22, 0.14] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-Aminobenzamide 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.310 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1553 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.23 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, F] [True] True True True Orthosteric, Allosteric
3AE 6SPM 6SPM_2 4-(trifluoromethyl)benzoic acid C8H5F3O2 c1cc(ccc1C(=O)O)C(F)(F)F 190.119 ['CHEMBL443234'] NaN 1
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 O=C(O)c1ccc(C(F)(F)F)cc1 [NaN] [Y] [1.0] [1.0] [0.96] [0.066] [1.11] [0.81] 0 Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzoic acid 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2019-09-02 1.370 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1695 Transferase Crystal Solvent Content, Vs (%): 43.95 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
3SB 3OXT 3OXT_3 (2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide C16H17N3O3 Cc1cc(cc(c1/C=N/NC(=O)[C@H](c2ccccc2)N)O)O 299.324 NaN NaN 1
Mol
Mol
 Cc1cc(O)cc(O)c1/C=N/NC(=O)[C@@H](N)c1ccccc1 [NaN] [Y] [1.0] [1.0] [0.946] [0.144] [1.77] [1.14] 0 Human cAMP-dependent protein kinase in complex with an inhibitor 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 2010-09-22 2.200 NaN Homo sapiens 0.2391 Transferase Crystal Solvent Content, Vs (%): 52.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
463 5N3F 5N3F_4 N-[3-(aminomethyl)phenyl]acetamide C9H12N2O CC(=O)Nc1cccc(c1)CN 164.204 NaN NaN 1
Mol
Mol
 CC(=O)Nc1cccc(CN)c1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.937, 0.764] [0.126, 0.235] [0.2, 0.4] [0.25, 0.49] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-[3-(aminomethyl)phenyl]acetamide 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.680 NaN Cricetulus griseus 0.1929 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
46L 5N3E 5N3E_3 6-(dimethylamino)pyridine-3-carboxylic acid C8H10N2O2 CN(C)c1ccc(cn1)C(=O)O 166.177 ['CHEMBL394288'] NaN 1
Mol
Mol
 CN(C)c1ccc(C(=O)O)cn1 [NaN] [Y] [1.0] [1.0] [0.98] [0.063] [1.24] [0.76] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 6-dimethylaminopyridine-3-carboxylic acid 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.529 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1846 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
46P 5N3A 5N3A_5 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine C8H10N4S Cc1c(sc(n1)N)c2nccn2C 194.257 NaN NaN 1
Mol
Mol
 Cc1nc(N)sc1-c1nccn1C [NaN] [Y] [0.7692] [0.5385] [0.839] [0.153] [0.89] [2.21] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.404 NaN Cricetulus griseus 0.184 Transferase Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 46P A 404 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
47V 5N1L 5N1L_3 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide C12H12N2O2 Cc1cc(c(o1)C)C(=O)Nc2ccncc2 216.236 ['CHEMBL2357735'] NaN 1
Mol
Mol
 Cc1cc(C(=O)Nc2ccncc2)c(C)o1 [NaN] [Y] [1.0] [0.91] [0.96] [0.072] [1.36] [2.23] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2,5-dimethyl-N-pyridin-4-ylfuran-3-carboxamide 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.489 NaN Cricetulus griseus 0.1748 Transferase Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
489 5N1K 5N1K_3 (1S)-2-amino-1-(4-fluorophenyl)ethanol C8H10FNO c1cc(ccc1[C@@H](CN)O)F 155.17 NaN NaN 1
Mol
Mol
 NC[C@@H](O)c1ccc(F)cc1 [NaN, NaN, NaN] [Y, Y, Y] [1.0, 0.6364, 0.6364] [1.0, 0.6364, 0.6364] [0.931, 0.705, 0.9] [0.121, 0.239, 0.281] [0.39, 0.49, 0.92] [0.4, 0.5, 0.48] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-amino-1-(4-fluorophenyl)ethanol 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.800 NaN Cricetulus griseus 0.2071 Transferase Crystal Solvent Content, Vs (%): 55.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.76 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 489 A 402 489 B 101 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A, B] [2.0, 1.0] [1.0, 0.0] [1.0, 1.0] [A, X, X] [True, False] False False False Orthosteric, Allosteric; Allosteric
495 5BX6 5BX6_3 4-chlorophthalazin-1(2H)-one C8H5ClN2O c1ccc2c(c1)C(=O)NN=C2Cl 180.591 ['CHEMBL2381525'] NaN 1
Mol
Mol
 O=c1[nH]nc(Cl)c2ccccc12 [NaN] [Y] [1.0] [0.9458] [0.933] [0.102] [2.65] [1.93] 0 PKA in complex with a halogenated phthalazinone fragment compound. 4 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; The Droplets, Containing 10 Mg/Ml Pka.\n25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol. 2015-06-08 1.890 NaN Homo sapiens 0.2178 Transferase Crystal Solvent Content, Vs (%): 51.02 Matthews Coefficient, Vm (Angstroms**3/Da): 2.51 Crystallization Conditions: The Droplets, Containing 10 Mg/Ml Pka. 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N- Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol., Vapor Diffusion, Hanging Drop, Temperature 277K NaN 7.0 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.889 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
4L7 4UJA 4UJA_3 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one C17H14BrN3O2S c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O 404.281 NaN NaN 2
Mol
Mol
 O=C(c1ccc(Br)s1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [0.9783] [0.972] [0.079] [0.45] [1.01] 0 Protein Kinase A in complex with an Inhibitor 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K 2015-04-09 1.930 https://doi.org/10.1002/CHEM.201503552 Homo sapiens 0.206 Transferase Crystal Solvent Content, Vs (%): 51.12 Matthews Coefficient, Vm (Angstroms**3/Da): 2.52 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 1.93 2016.0 compound 1p P17612 CAMP-DEPENDENT PROTEIN KINASE 9.05 Ki=0.9nM Ki = 0.900 nM 0.9 nM [A] [1.0] [1.0] [0.0] [A] [True] False True True Orthosteric
4L7 4Z83 4Z83_3 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one C17H14BrN3O2S c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O 404.281 NaN NaN 2
Mol
Mol
 O=C(c1ccc(Br)s1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [A, B, NaN] [Y, Y, Y] [1.0, 1.0, 0.375] [0.9696, 0.9888, 0.3337] [0.948, 0.948, 0.959] [0.103, 0.103, 0.126] [0.68, 0.68, 0.69] [0.97, 0.97, 0.77] 2 PKAB3 in complex with pyrrolidine inhibitor 47a 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; The Droplets, Containing 16 Mg/Ml Pkab3, 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol. 2015-04-08 1.800 https://doi.org/10.1002/chem.201503552 Bos taurus 0.2175 Transferase Crystal Solvent Content, Vs (%): 47.28 Matthews Coefficient, Vm (Angstroms**3/Da): 2.33 Crystallization Conditions: The Droplets, Containing 16 Mg/Ml Pkab3, 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N- Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol., Vapor Diffusion, Sitting Drop, Temperature 277K 4L7 E 402 7.0 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 3 PKACA 40.697 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha V123A, L173M, Q181K 2.7.11.11 True [No, No, No] 1.80 2015.0 ligand is (+)-1p P00517 CAMP-DEPENDENT PROTEIN KINASE 7.40 Ki=40nM Ki = 40.000 nM 40.0 nM [E] [2.0] [1.0] [1.0] [A, X] [True] False True True Orthosteric, Allosteric
4NB 5N3J 5N3J_3 4-NITROBENZOIC ACID C7H5NO4 c1cc(ccc1C(=O)O)[N+](=O)[O-] 167.119 ['CHEMBL101263'] NaN 1
Mol
Mol
 O=C(O)c1ccc([N+](=O)[O-])cc1 [NaN] [Y] [1.0] [1.0] [0.975] [0.088] [0.83] [0.76] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.120 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1476 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
4PY 2OJF 2OJF_3 (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C22H20N6O c1c(cncc1OC[C@H](CC2=C3C=CCC=C3N=C2)N)C4=NCC5=NN=CC5=C4 384.434 NaN ['DB07124'] 1
Mol
Mol
 N[C@H](COc1cncc(C2=NCC3=NN=CC3=C2)c1)CC1=C2C=CCC=C2N=C1 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [3.08] [1.8] 0 Crystal structure of Protein Kinase A in complex with Pyridine-Pyrazolopyridine based inhibitors 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Vapor Diffusion, Hanging Drop 2007-01-12 2.100 https://doi.org/10.1016/j.bmc.2007.01.010 Bos taurus 0.29 Transferase Crystal Solvent Content, Vs (%): 52.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.57 Crystallization Conditions: Vapor Diffusion, Hanging Drop NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.678 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit NaN 2.7.11.11 True [No] 2.10 2007.0 NaN P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 6.96 IC=110nM IC50 = 110.000 nM 110.0 nM [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
4SB 3P0M 3P0M_3 (2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide C17H18BrN3O2 c1ccc(cc1)[C@@H](CCN)C(=O)N/N=C/c2ccc(c(c2)Br)O 376.248 NaN NaN 1
Mol
Mol
 NCC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1ccccc1 [A, B] [Y, Y] [1.0, 1.0] [0.95, 0.943] [0.976, 0.976] [0.167, 0.167] [3.18, 3.18] [1.39, 1.39] 2 Human cAMP-dependent protein kinase in complex with an inhibitor 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 2010-09-29 2.030 NaN Homo sapiens 0.2047 Transferase Crystal Solvent Content, Vs (%): 51.58 Matthews Coefficient, Vm (Angstroms**3/Da): 2.54 Crystallization Conditions: 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
4W1 5BX7 5BX7_3 1-benzothiophen-3-ylmethanol C9H8OS c1ccc2c(c1)c(cs2)CO 164.224 ['CHEMBL3358210'] NaN 1
Mol
Mol
 OCc1csc2ccccc12 [NaN] [Y] [1.0] [1.0] [0.84] [0.161] [3.12] [2.71] 0 PKA in complex with a benzothiophene fragment compound. 4 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; The Droplets, Containing 10 Mg/Ml Pka.\n25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol. 2015-06-08 1.890 NaN Homo sapiens 0.2262 Transferase Crystal Solvent Content, Vs (%): 51.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: The Droplets, Containing 10 Mg/Ml Pka. 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N- Methylglucamide And 0.8 Mm Pki Peptide, Were Equilibrated Against 12-26 % (V/V) Methanol., Vapor Diffusion, Hanging Drop, Temperature 277K NaN 7.0 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.889 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
504 5UZK 5UZK_3 2-{3-[3-(piperidin-4-yl)propoxy]phenyl}-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide C26H29N5O2S c1cc(cc(c1)OCCCC2CCNCC2)CC(=O)Nc3nc(cs3)c4c[nH]c5c4cccn5 475.606 ['CHEMBL4245242'] NaN 1
Mol
Mol
 O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1 [NaN] [Y] [1.0] [1.0] [0.933] [0.153] [1.02] [1.5] 0 Crystal Structure of PKA bound to an pyrrolo pyridine inhibitor 1 2 X-Ray Diffraction Vapor Diffusion; 2% Mpd, Vapor Diffusion, Hanging Drop 2017-02-26 2.300 https://doi.org/10.1016/j.bmcl.2018.06.040 Homo sapiens 0.253 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 54.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: 2% Mpd, Vapor Diffusion, Hanging Drop, pH 7.0, Temperature 277K NaN 7.0 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 2.30 2018.0 ligand is compound 35 P17612 CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA 6.74 Ki=180nM Ki = 180.000 nM 180.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
5AO 5N3O 5N3O_3 3-(1,3-oxazol-5-yl)aniline C9H8N2O c1cc(cc(c1)N)c2cnco2 160.173 ['CHEMBL3262562'] NaN 1
Mol
Mol
 Nc1cccc(-c2cnco2)c1 [NaN, NaN, NaN] [Y, Y, Y] [1.0, 1.0, 1.0] [1.0, 1.0, 1.0] [0.929, 0.982, 0.925] [0.119, 0.054, 0.105] [1.21, 1.25, 1.17] [0.67, 0.63, 0.65] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-(1,3-oxazol-5-yl)aniline 6 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.320 NaN Cricetulus griseus 0.158 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.23 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [3.0] [1.0] [2.0] [X, A, K] [True] True True True Allosteric, Orthosteric, Allosteric
5H1 5N3P 5N3P_3 1H-indol-5-ol C8H7NO c1cc2c(cc[nH]2)cc1O 133.147 ['CHEMBL404923'] NaN 1
Mol
Mol
 Oc1ccc2[nH]ccc2c1 [NaN] [N] [1.0] [1.0] [0.955] [0.08] [0.91] [0.66] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 1H-Indol-5-ol 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.580 NaN Cricetulus griseus 0.1807 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.23 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
6J9 5IZJ 5IZJ_5 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine C10H13N5 c1c[nH]c2c1c(ncn2)N3CCNCC3 203.244 ['CHEMBL595554'] NaN 2
Mol
Mol
 c1nc(N2CCNCC2)c2cc[nH]c2n1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.589, 0.711] [0.288, 0.269] [1.35, 1.38] [2.01, 1.94] 0 Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1411 28 4 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.4M Lithium Sulfate, 0.1M pHosphate Citrate pH 4.5, 17%-19% Peg 1.5K 2016-03-25 1.850 https://doi.org/10.1021/acs.bioconjchem.6b00293 Homo sapiens 0.22585 Transferase Crystal Solvent Content, Vs (%): 51.12 Matthews Coefficient, Vm (Angstroms**3/Da): 2.52 Crystallization Conditions: 0.4M Lithium Sulfate, 0.1M pHosphate Citrate pH 4.5, 17%-19% Peg 1.5K, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 4.5 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A, B] [2.0, 2.0] [1.0, 1.0] [1.0, 1.0] [A, X, A, X] [True, True] True True True Orthosteric, Allosteric; Orthosteric, Allosteric
6J9 5J5X 5J5X_4 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine C10H13N5 c1c[nH]c2c1c(ncn2)N3CCNCC3 203.244 ['CHEMBL595554'] NaN 2
Mol
Mol
 c1nc(N2CCNCC2)c2cc[nH]c2n1 [NaN] [Y] [1.0] [1.0] [0.783] [0.325] [1.28] [2.05] 0 Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1416 4 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 18% Peg3350, 0.2M Liso4 2016-04-04 2.600 https://doi.org/10.1021/acs.bioconjchem.6b00293 Homo sapiens 0.30895 Transferase Crystal Solvent Content, Vs (%): 50.64 Matthews Coefficient, Vm (Angstroms**3/Da): 2.49 Crystallization Conditions: 18% Peg3350, 0.2M Liso4, pH 7.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 7.0 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] False True True Orthosteric, Allosteric
6TV 5LCQ 5LCQ_3 ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide C14H19N3O2S CCCNCCNS(=O)(=O)c1cccc2c1ccnc2 293.385 ['CHEMBL343437'] NaN 2
Mol
Mol
 CCCNCCNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.978] [0.08] [0.39] [0.42] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative (Ligand 05) 4 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-06-22 1.423 NaN Cricetulus griseus 0.171 Transferase Crystal Solvent Content, Vs (%): 53.10 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
6TV 6YQI 6YQI_3 ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide C14H19N3O2S CCCNCCNS(=O)(=O)c1cccc2c1ccnc2 293.385 ['CHEMBL343437'] NaN 2
Mol
Mol
 CCCNCCNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.961] [0.102] [0.36] [0.61] 0 Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with long-chain Fasudil-derivative N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide (soaked) 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd 2020-04-17 1.420 https://doi.org/10.1002/cmdc.202000565 Cricetulus griseus 0.1801 Transferase Crystal Solvent Content, Vs (%): 55.92 Matthews Coefficient, Vm (Angstroms**3/Da): 2.79 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.2 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
6TX 5LCR 5LCR_3 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium C14H20N3O2S CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2 294.393 NaN NaN 2
Mol
Mol
 CCCN(CCN)S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.971] [0.082] [0.29] [0.55] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative (Ligand 04) 7 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (100 Mm Stock)\n\nReservoir: 14% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-06-22 1.565 NaN Cricetulus griseus 0.1965 Transferase Crystal Solvent Content, Vs (%): 53.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (100 Mm Stock) Reservoir: 14% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
6TX 6YQJ 6YQJ_3 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium C14H20N3O2S CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2 294.393 NaN NaN 2
Mol
Mol
 CCCN(CCN)S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [0.805] [0.948] [0.092] [0.32] [0.47] 0 Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd 2020-04-17 1.580 https://doi.org/10.1002/cmdc.202000565 Cricetulus griseus 0.2005 Transferase Crystal Solvent Content, Vs (%): 56.20 Matthews Coefficient, Vm (Angstroms**3/Da): 2.81 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.2 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
6TY 5LCT 5LCT_3 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline C14H17N3O2S C[C@@H]1CNCCN1S(=O)(=O)c2cccc3c2ccnc3 291.369 ['CHEMBL1318551'] NaN 1
Mol
Mol
 C[C@@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.969] [0.081] [0.34] [0.56] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a R-methyl-piperazine substituted Fasudil-derivative (Ligand 02) 4 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 19% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-06-22 1.615 NaN Cricetulus griseus 0.1742 Transferase Crystal Solvent Content, Vs (%): 55.36 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 19% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7CB 5M0C 5M0C_3 isoquinoline-5-sulfonamide C9H8N2O2S c1cc2cnccc2c(c1)S(=O)(=O)N 208.237 NaN NaN 1
Mol
Mol
 NS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.949] [0.135] [0.3] [0.41] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the Fasudil-fragment isoquinoline-5-sulfonamide 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n0.12 Mm Ligand Solved In Dmso (100 Mm Stock)\n\nReservoir: 14% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-10-04 1.734 NaN Cricetulus griseus 0.2004 Transferase Crystal Solvent Content, Vs (%): 51.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 0.12 Mm Ligand Solved In Dmso (100 Mm Stock) Reservoir: 14% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7CT 5M0L 5M0L_3 ~{N}-methylisoquinoline-5-sulfonamide C10H10N2O2S CNS(=O)(=O)c1cccc2c1ccnc2 222.264 NaN NaN 2
Mol
Mol
 CNS(=O)(=O)c1cccc2cnccc12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.984, 0.974] [0.097, 0.074] [0.27, 0.34] [0.66, 0.48] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (Ligand 02) 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (100 Mm Stock)\nReservoir: 16% Methanol\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-10-05 1.465 NaN Cricetulus griseus 0.1728 Transferase Crystal Solvent Content, Vs (%): 51.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (100 Mm Stock) Reservoir: 16% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] False True True Orthosteric, Allosteric
7CT 6YNC 6YNC_3 ~{N}-methylisoquinoline-5-sulfonamide C10H10N2O2S CNS(=O)(=O)c1cccc2c1ccnc2 222.264 NaN NaN 2
Mol
Mol
 CNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.98] [0.063] [0.2] [0.49] 0 Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with the methylated Fasudil-derived fragment N-methylisoquinoline-5-sulfonamide (soaked) 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd 2020-04-13 1.400 https://doi.org/10.1002/cmdc.202000565 Cricetulus griseus 0.1729 Transferase Crystal Solvent Content, Vs (%): 56.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.80 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.2 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [True] False True True Orthosteric
7K7 5M71 5M71_3 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline C15H20N3O2S C[C@@H]1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3 306.403 NaN NaN 1
Mol
Mol
 C[C@@H]1CNCCCN1S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.972] [0.077] [0.62] [0.46] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with an (R)-methyl substitued Fasudil-derivative. 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 19% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-10-26 1.488 NaN Cricetulus griseus 0.1761 Transferase Crystal Solvent Content, Vs (%): 54.71 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 19% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7KB 5M6Y 5M6Y_3 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline C15H19N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3 305.395 NaN NaN 2
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12 [NaN] [Y] [1.0] [1.0] [0.973] [0.079] [0.31] [0.71] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 20% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-10-26 1.367 NaN Cricetulus griseus 0.1663 Transferase Crystal Solvent Content, Vs (%): 54.56 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 20% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7KB 6YQK 6YQK_3 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline C15H19N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3 305.395 NaN NaN 2
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3)c12 [NaN] [Y] [1.0] [1.0] [0.963] [0.075] [0.27] [0.74] 0 Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd 2020-04-17 1.670 https://doi.org/10.1002/cmdc.202000565 Cricetulus griseus 0.2017 Transferase Crystal Solvent Content, Vs (%): 56.34 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.2 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7N9 5MHI 5MHI_4 (5-chloranyl-2-methoxy-phenyl)methylazanium C8H11ClNO COc1ccc(cc1C[NH3+])Cl 172.632 NaN NaN 1
Mol
Mol
 COc1ccc(Cl)cc1CN [NaN, NaN] [Y, Y] [1.0, 0.6364] [1.0, 0.6364] [0.923, 0.942] [0.14, 0.082] [0.17, 0.38] [0.51, 0.6] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (5-chloro-2-methoxyphenyl)methanamine 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2016-11-24 1.489 NaN Cricetulus griseus 0.1647 Transferase Crystal Solvent Content, Vs (%): 53.91 Matthews Coefficient, Vm (Angstroms**3/Da): 2.67 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 7N9 A 403 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
7QF 7PIE 7PIE_3 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile C17H17N3O c1cc(cc(c1)[C@@H]2CNCCO2)c3ccc(c(c3)C#N)N 279.336 NaN NaN 1
Mol
Mol
 N#Cc1cc(-c2cccc([C@@H]3CNCCO3)c2)ccc1N [NaN] [Y] [1.0] [0.869] [0.9] [0.123] [0.23] [0.43] 0 Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. 2021-08-19 1.427 https://doi.org/10.1021/acs.jmedchem.2c00813 Cricetulus griseus 0.157911 Transferase Crystal Solvent Content, Vs (%): 54.52 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7QI 7PID 7PID_3 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile C17H17N3O c1cc(cc(c1)[C@@H]2COCCN2)c3ccc(c(c3)C#N)N 279.336 NaN NaN 1
Mol
Mol
 N#Cc1cc(-c2cccc([C@@H]3COCCN3)c2)ccc1N [NaN] [Y] [1.0] [1.0] [0.938] [0.082] [0.25] [0.41] 0 Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. 2021-08-19 1.496 https://doi.org/10.1021/acs.jmedchem.2c00813 Cricetulus griseus 0.16138 Transferase Crystal Solvent Content, Vs (%): 54.51 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7QL 7PIF 7PIF_3 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile C19H21N3O c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N 307.39 NaN NaN 1
Mol
Mol
 N#Cc1cc(-c2cccc(C3(CN)CCOCC3)c2)ccc1N [NaN] [Y] [1.0] [1.0] [0.965] [0.072] [0.29] [0.44] 0 Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. 2021-08-19 1.395 https://doi.org/10.1021/acs.jmedchem.2c00813 Cricetulus griseus 0.155226 Transferase Crystal Solvent Content, Vs (%): 54.30 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7QR 7PIG 7PIG_3 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile C13H14ClN3 c1cc(c(c(c1/C=C\2/CCCNC2)Cl)C#N)N 247.723 NaN NaN 1
Mol
Mol
 N#Cc1c(N)ccc(/C=C2/CCCNC2)c1Cl [NaN] [Y] [1.0] [1.0] [0.929] [0.08] [0.75] [0.66] 0 Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. 2021-08-19 1.553 https://doi.org/10.1021/acs.jmedchem.2c00813 Cricetulus griseus 0.154489 Transferase Crystal Solvent Content, Vs (%): 53.67 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7QW 7PIH 7PIH_3 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one C20H21N3O c1cc(cc(c1)c2ccc3c(c2)ccnc3O)CN4CCC(C4)N 319.4 NaN NaN 1
Mol
Mol
 NC1CCN(Cc2cccc(-c3ccc4c(O)nccc4c3)c2)C1 [NaN] [Y] [1.0] [1.0] [0.966] [0.09] [0.32] [0.8] 0 Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir 2021-08-19 1.374 https://doi.org/10.1021/acs.jmedchem.2c00813 Cricetulus griseus 0.156667 Transferase Crystal Solvent Content, Vs (%): 54.27 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
7W8 7PNS 7PNS_4 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile C18H17FN4 CN(C)Cc1ccc(c(c1)c2ccc3c(c2)[nH]c(c3C#N)N)F 308.353 NaN NaN 1
Mol
Mol
 CN(C)Cc1ccc(F)c(-c2ccc3c(C#N)c(N)[nH]c3c2)c1 [NaN] [Y] [0.8696] [0.8696] [0.881] [0.148] [0.78] [0.73] 0 Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Protein At 8 Mg/Ml In 100 Mm Mes-Bis-Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium-Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir. 2021-09-07 1.855 https://doi.org/10.1021/acs.jmedchem.2c00813 Cricetulus griseus 0.20153 Transferase Crystal Solvent Content, Vs (%): 45.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.27 Crystallization Conditions: Protein At 8 Mg/Ml In 100 Mm Mes-Bis -Tris pH 6.9, 75 Mm Lithium Chloride, 1 Mm Dtt, 100 Mm Sodium- Edta. Master-Mix: 540 Ul Of Protein + 15 Ul 10 Mm Mega8 In Water + 45 Ul 10 Mm Pki5-24 In Protein-Buffer. 70 % Master-Mix Mixed With 30 % 50 Mm Ligand In Dmso Before Setting Of Drops. 15-24 % Methanol/Water In Reservoir., Vapor Diffusion, Sitting Drop, Temperature 277.15K 7W8 A 402 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8BQ 4UJB 4UJB_3 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C19H16FN3O2 c1cc(cc(c1)F)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O 337.348 NaN NaN 1
Mol
Mol
 O=C(c1cccc(F)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [1.0] [0.965] [0.095] [3.1] [2.47] 0 Protein Kinase A in complex with an Inhibitor 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K 2015-04-09 1.949 https://doi.org/10.1002/CHEM.201503552 Homo sapiens 0.19 Transferase Crystal Solvent Content, Vs (%): 52.03 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.889 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 1.95 2016.0 compound 1b P17612 CAMP-DEPENDENT PROTEIN KINASE 8.00 Ki=10nM Ki = 10.000 nM 10.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8ET 5N1F 5N1F_3 ~{N}-quinolin-5-ylpyridine-3-carboxamide C15H11N3O c1cc2c(cccn2)c(c1)NC(=O)c3cccnc3 249.267 ['CHEMBL1343177'] NaN 1
Mol
Mol
 O=C(Nc1cccc2ncccc12)c1cccnc1 [NaN] [Y] [1.0] [0.85] [0.769] [0.227] [0.37] [0.45] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-quinolin-5-ylpyridine-3-carboxamide 3 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.120 NaN Cricetulus griseus 0.1564 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.23 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8FZ 5N1D 5N1D_4 (5-pyridin-3-yloxyfuran-2-yl)methanamine C10H10N2O2 c1cc(cnc1)Oc2ccc(o2)CN 190.199 NaN NaN 1
Mol
Mol
 NCc1ccc(Oc2cccnc2)o1 [NaN] [Y] [1.0] [1.0] [0.952] [0.087] [1.24] [0.97] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-methyl-1-(5-pyridin-3-yloxyfuran-2-yl)methanamine 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.609 NaN Cricetulus griseus 0.1857 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.88 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8G2 5N1H 5N1H_3 (4-methoxycarbonylphenyl)methylazanium C9H12NO2 COC(=O)c1ccc(cc1)C[NH3+] 166.197 NaN NaN 1
Mol
Mol
 COC(=O)c1ccc(CN)cc1 [A, B] [Y, Y] [1.0, 1.0] [0.27, 0.73] [0.895, 0.895] [0.168, 0.168] [0.27, 0.35] [0.27, 0.29] 2 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Methyl 4-(aminomethyl)benzoate 3 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.180 NaN Cricetulus griseus 0.1582 Transferase Crystal Solvent Content, Vs (%): 44.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8G5 5N1G 5N1G_4 (4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one C12H16N2O2S c1c(nc(s1)N)[C@H]2CC(=O)OC23CCCCC3 252.333 NaN NaN 1
Mol
Mol
 Nc1nc([C@H]2CC(=O)OC23CCCCC3)cs1 [NaN] [Y] [1.0] [0.85] [0.831] [0.14] [1.29] [1.49] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(2-Amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.140 NaN Cricetulus griseus 0.1414 Transferase Crystal Solvent Content, Vs (%): 44.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [0.0] [1.0] [X] [False] True True True Allosteric
8G8 5N1N 5N1N_4 2-chloranyl-9-methyl-purine C6H5ClN4 Cn1cnc2c1nc(nc2)Cl 168.584 NaN NaN 1
Mol
Mol
 Cn1cnc2cnc(Cl)nc21 [NaN] [Y] [1.0] [0.72] [0.793] [0.178] [1.16] [1.29] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-chloro-9-propan-2-ylpurine 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.405 NaN Cricetulus griseus 0.1789 Transferase Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [0.0] [1.0] [X] [False] True True True Allosteric
8GB 5N1O 5N1O_4 1-[5-chloranyl-3-(chloromethyl)-2-oxidanyl-phenyl]ethanone C9H8Cl2O2 CC(=O)c1cc(cc(c1O)CCl)Cl 219.065 NaN NaN 1
Mol
Mol
 CC(=O)c1cc(Cl)cc(CCl)c1O [NaN] [Y] [1.0] [0.75] [0.841] [0.165] [0.42] [0.4] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-chloro-4-(chloromethyl)-5-hydroxyphenyl)ethan-1-one 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.800 NaN Cricetulus griseus 0.1911 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8JT 5N37 5N37_4 1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium C13H18NO2 c1cc2c(cc1C[NH2+]C3CCCC3)OCO2 220.288 NaN NaN 1
Mol
Mol
 c1cc2c(cc1CNC1CCCC1)OCO2 [NaN, NaN] [Y, Y] [1.0, 0.375] [0.82, 0.375] [0.954, 0.484] [0.091, 0.219] [0.54, 0.75] [0.48, 0.64] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine 6 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.589 NaN Cricetulus griseus 0.1668 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 8JT A 403 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
8JW 5N33 5N33_3 3-azanyl-5-(trifluoromethyl)-1~{H}-pyridin-2-one C6H5F3N2O C1=C(C(=O)NC=C1C(F)(F)F)N 178.112 NaN NaN 1
Mol
Mol
 Nc1cc(C(F)(F)F)c[nH]c1=O [NaN] [Y] [1.0] [1.0] [0.972] [0.061] [0.36] [1.49] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(trifluoromethyl)-1H-pyridin-2-one 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.434 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1737 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8K2 5N3T 5N3T_2 5-chloranylthiophene-2-sulfonamide C4H4ClNO2S2 c1cc(sc1S(=O)(=O)N)Cl 197.663 ['CHEMBL447118'] NaN 1
Mol
Mol
 NS(=O)(=O)c1ccc(Cl)s1 [NaN, NaN] [Y, Y] [1.0, 1.0] [0.74, 0.74] [0.844, 0.779] [0.166, 0.222] [0.66, 0.72] [3.02, 1.53] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 5-Chlorothiophene-2-sulfonamide 5 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.209 NaN Cricetulus griseus 0.157 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [0.0] [2.0] [F, X] [True] True True True Allosteric, Allosteric
8K5 5N32 5N32_3 [azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium C8H10ClN2S c1cc(ccc1CSC(=[NH2+])N)Cl 201.696 NaN NaN 1
Mol
Mol
 N=C(N)SCc1ccc(Cl)cc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.861, 0.798] [0.225, 0.162] [0.57, 0.64] [0.71, 0.83] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-chlorobenzyl carbamimidothioate 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.833 NaN Cricetulus griseus 0.2138 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
8KB 5N3G 5N3G_2 (6~{R})-1,4-oxazepan-6-ol C5H11NO2 C1COC[C@@H](CN1)O 117.146 NaN NaN 1
Mol
Mol
 O[C@@H]1CNCCOC1 [NaN, NaN] [N, N] [1.0, 1.0] [1.0, 1.0] [0.842, 0.694] [0.241, 0.152] [0.36, 0.34] [1.33, 0.96] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (R)-1,4-oxazepan-6-ol 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.160 NaN Cricetulus griseus 0.1567 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
8LZ 5N39 5N39_3 (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium C12H16NO2 c1cc2c(cc1[C@@H]3CCC[NH2+]3)OCCO2 206.261 NaN NaN 1
Mol
Mol
 c1cc2c(cc1[C@@H]1CCCN1)OCCO2 [NaN] [Y] [1.0] [1.0] [0.851] [0.121] [0.47] [0.55] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine 5 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.450 NaN Cricetulus griseus 0.1688 Transferase Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8M2 5N3C 5N3C_3 [azanyl(thiophen-3-yl)methylidene]azanium C5H7N2S c1cscc1C(=[NH2+])N 127.187 NaN NaN 1
Mol
Mol
 N=C(N)c1ccsc1 [NaN] [N] [1.0] [0.69] [0.725] [0.216] [0.93] [0.45] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule Thiophene-3-Carboximidamide 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.772 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1958 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8NE 5N3D 5N3D_3 [azanyl-[4-(trifluoromethyl)phenyl]methylidene]azanium C8H8F3N2 c1cc(ccc1C(=[NH2+])N)C(F)(F)F 189.158 NaN NaN 1
Mol
Mol
 N=C(N)c1ccc(C(F)(F)F)cc1 [NaN] [Y] [1.0] [0.88] [0.851] [0.168] [0.41] [0.38] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(trifluoromethyl)benzenecarboximidamide 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.770 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1931 Transferase Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
8PQ 5N7U 5N7U_4 4-bromanyl-3,5-dimethyl-1~{H}-pyrazole C5H7BrN2 Cc1c(c(n[nH]1)C)Br 175.026 NaN NaN 1
Mol
Mol
 Cc1n[nH]c(C)c1Br [A, B] [Y, Y] [1.0, 1.0] [0.6, 0.4] [0.958, 0.958] [0.135, 0.135] [1.06, 0.97] [1.93, 0.95] 2 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Bromo-3,5-dimethyl-1H-pyrazole 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-21 1.371 NaN Cricetulus griseus 0.1767 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
9CY 5VHB 5VHB_3 N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide C21H20N2O2 c1ccc(cc1)C[C@@H](CO)NC(=O)c2ccc(cc2)c3ccncc3 332.396 NaN NaN 1
Mol
Mol
 O=C(N[C@H](CO)Cc1ccccc1)c1ccc(-c2ccncc2)cc1 [NaN] [Y] [1.0] [1.0] [0.965] [0.064] [1.14] [0.8] 0 Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitor 1 2 X-Ray Diffraction Vapor Diffusion; 15% Methanol 2017-04-12 1.610 https://doi.org/10.1002/cbic.201700547 Bos taurus 0.204 Transferase Crystal Solvent Content, Vs (%): 55.02 Matthews Coefficient, Vm (Angstroms**3/Da): 2.73 Crystallization Conditions: 15% Methanol, pH 6.6, Vapor Diffusion, Temperature 277K NaN 6.6 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.918 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha T198(TPO), S140(SEP), S339(SEP) 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
9D1 5VIB 5VIB_3 3-({[6-(pyridin-4-yl)-1,3-benzothiazol-2-yl][2-(pyrrolidin-1-yl)ethyl]amino}methyl)phenol C25H26N4OS c1cc(cc(c1)O)CN(CCN2CCCC2)c3nc4ccc(cc4s3)c5ccncc5 430.565 NaN NaN 1
Mol
Mol
 Oc1cccc(CN(CCN2CCCC2)c2nc3ccc(-c4ccncc4)cc3s2)c1 [NaN] [Y] [1.0] [1.0] [0.908] [0.143] [1.53] [1.41] 0 Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitors 1 2 X-Ray Diffraction Vapor Diffusion; 15% Methanol 2017-04-14 2.370 https://doi.org/10.1002/cbic.201700547 Bos taurus 0.276 Transferase Crystal Solvent Content, Vs (%): 49.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.42 Crystallization Conditions: 15% Methanol, pH 6.6, Vapor Diffusion, Temperature 277K NaN 6.6 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.758 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
9K6 5M75 5M75_4 5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline C15H19N3O2S C[C@H]1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3 305.395 NaN NaN 1
Mol
Mol
 C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.986] [0.072] [0.31] [0.45] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a (S)-methyl substitued Fasudil-derivative 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-10-26 1.538 NaN Cricetulus griseus 0.1739 Transferase Crystal Solvent Content, Vs (%): 53.78 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
9LQ 5O5M 5O5M_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN] [Y] [1.0] [1.0] [0.937] [0.107] [0.41] [0.91] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp117 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 15 % V/V Methanol/Water In Reservoir 2017-06-02 1.583 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.1824 Transferase Crystal Solvent Content, Vs (%): 50.96 Matthews Coefficient, Vm (Angstroms**3/Da): 2.51 Crystallization Conditions: 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 15 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [True] False True True Orthosteric
9LQ 5OL3 5OL3_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN] [Y] [1.0] [1.0] [0.96] [0.088] [0.33] [0.8] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp117 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 17 % V/V Methanol/Water In Reservoir 2017-07-26 1.580 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.1986 Transferase Crystal Solvent Content, Vs (%): 51.84 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 17 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [True] False True True Orthosteric
9LQ 5OT3 5OT3_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN] [Y] [1.0] [1.0] [0.906] [0.157] [0.51] [1.23] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp117 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 20 % V/V Methanol/Water In Reservoir 2017-08-19 2.040 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2275 Transferase Crystal Solvent Content, Vs (%): 49.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.41 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 20 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K RIP D 101 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [True] False True True Orthosteric
9LQ 6I2B 6I2B_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN, NaN] [Y, Y] [1.0, 0.9] [1.0, 0.693] [0.885, 0.891] [0.148, 0.164] [0.9, 0.4] [1.75, 1.23] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and RKp117 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 15% V/V Methanol/Water In Reservoir 2018-11-01 1.970 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2477 Transferase Crystal Solvent Content, Vs (%): 53.31 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 15% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K 9LQ A 402 RIP D 101 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] False True True Orthosteric, Allosteric
9LQ 6I2D 6I2D_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid C21H24BN3O4S B(c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)O 425.309 NaN NaN 5
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2B(O)O)CC1 [NaN] [Y] [1.0] [1.0] [0.91] [0.132] [1.03] [2.61] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp117 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 19% V/V Methanol/Water In Reservoir 2018-11-01 1.910 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2217 Transferase Crystal Solvent Content, Vs (%): 53.57 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 19% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [True] False True True Orthosteric
9NT 5N1E 5N1E_4 ~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide C14H19N2O3 c1cc2c(cc1NC(=O)C[NH+]3CCCCC3)OCO2 263.312 NaN NaN 1
Mol
Mol
 O=C(CN1CCCCC1)Nc1ccc2c(c1)OCO2 [NaN] [Y] [0.7895] [0.7342] [0.875] [0.123] [0.86] [0.55] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylacetamide 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.529 NaN Cricetulus griseus 0.1743 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 9NT A 402 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
A02 3AG9 3AG9_2 (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide C40H70N18O9 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O 947.099 ['CHEMBL297394'] NaN 1
Mol
Mol
 [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O [NaN] [Y] [1.0] [1.0] [0.85] [0.208] [0.87] [0.93] 0 Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1012 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Mes-Bis-Tris, Licl, Meoh, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 277K 2010-03-26 2.000 https://doi.org/10.1016/j.jmb.2010.08.028 Bos taurus 0.246 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 47.06 Matthews Coefficient, Vm (Angstroms**3/Da): 2.32 Crystallization Conditions: Mes-Bis-Tris, Licl, Meoh, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.5 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.838 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] 2.00 2010.0 ligand is compound ARC-1012; IC50=54nM P00517 CAMP-DEPENDENT PROTEIN KINASE 8.05 Ki=9nM Ki = 9.000 nM 9.0 nM [B, A] [1.0, 0.0] [1.0, 0.0] [0.0, 0.0] [A, nan] [False, False] False True True Orthosteric; nan
A03 3AGL 3AGL_2 (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido\npropyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide C37H63N17O9 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O 890.005 ['CHEMBL505949'] NaN 1
Mol
Mol
 [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.842, 0.926] [0.243, 0.14] [0.86, 0.9] [0.94, 0.99] 0 Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1039 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 80 Mm Mes-Bistris, 75 Mm Licl, 1.5 Mm Octanoyl-N-Methylglucamide; Mixed 2:1 With And Equilibrated Against 40%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K 2010-04-02 2.100 https://doi.org/10.1016/j.jmb.2010.08.028 Homo sapiens 0.237 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.06 Matthews Coefficient, Vm (Angstroms**3/Da): 2.51 Crystallization Conditions: 80 Mm Mes-Bistris, 75 Mm Licl, 1.5 Mm Octanoyl-N-Methylglucamide; Mixed 2:1 With And Equilibrated Against 40%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.889 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] 2.10 2010.0 ligand is compound ARC-1039; IC50=97nM P17612 CAMP-DEPENDENT PROTEIN KINASE 7.80 Ki=16nM Ki = 16.000 nM 16.0 nM [A, B] [1.0, 1.0] [1.0, 1.0] [0.0, 0.0] [A, A] [False, False] True True True Orthosteric; Orthosteric
ACP 4IAC 4IAC_4 PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER C11H18N5O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N 505.208 ['CHEMBL133463'] ['DB03909'] 1
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.975] [0.093] [1.64] [1.45] 0 X-RAY structure of cAMP dependent protein kinase A in complex with HIGH MG2+ concentration, AMP-PCP AND pseudo-substrate peptide SP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-06 2.150 https://doi.org/10.1021/bi400066a Mus musculus 0.2118 Transferase/Peptide Crystal Solvent Content, Vs (%): 51.43 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADE 6Y05 6Y05_3 ADENINE C5H5N5 c1[nH]c2c(n1)c(ncn2)N 135.127 ['CHEMBL226345'] ['DB00173'] 1
Mol
Mol
 Nc1ncnc2[nH]cnc12 [NaN] [Y] [1.0] [1.0] [0.932] [0.091] [0.98] [1.03] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) 4 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega 8, 10Mm Adenine In Dmso, 0.5 Mm Pki (5-24) And 23 % Methanol (V/V)0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-02-06 1.700 NaN Cricetulus griseus 0.2048 Transferase Crystal Solvent Content, Vs (%): 54.40 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega 8, 10Mm Adenine In Dmso, 0.5 Mm Pki (5-24) And 23 % Methanol (V/V)0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.034 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 2QUR 2QUR_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.886] [0.167] [0.76] [1.2] 0 Crystal Structure of F327A/K285P Mutant of cAMP-dependent Protein Kinase 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 8-12% Mpd, 100 Mm Tris-Hcl, Plus 10 Mm Dtt, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K 2007-08-06 2.500 https://doi.org/10.1074/jbc.M805862200 Mus musculus 0.265 Signaling Protein, Transferase Crystal Solvent Content, Vs (%): 53.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.66 Crystallization Conditions: 8-12% Mpd, 100 Mm Tris-Hcl, Plus 10 Mm Dtt, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 7.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLPNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNADDYEEEEIRVSINEKCGKEFTEF 350 4 PKACA 40.549 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit K285P/F327A 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4DH5 4DH5_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.962] [0.095] [1.37] [1.33] 0 Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ADP, Phosphate, and IP20 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-01-27 2.200 https://doi.org/10.1107/S0907444912014886 Mus musculus 0.222 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 54.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.737 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4IAD 4IAD_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.959] [0.108] [1.25] [1.56] 0 Low temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-06 1.900 https://doi.org/10.1021/bi400066a Mus musculus 0.2435 Transferase/Peptide Crystal Solvent Content, Vs (%): 51.93 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4IAF 4IAF_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.975] [0.106] [1.22] [1.3] 0 Room temperature X-ray Structure OF cAMP dependent protein kinase A in complex with high Mg2+ concentration, ADP and phosphorylated peptide pSP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-06 2.200 https://doi.org/10.1021/bi400066a Mus musculus 0.192 Transferase/Peptide Crystal Solvent Content, Vs (%): 54.24 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4IAI 4IAI_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.954] [0.105] [0.97] [1.61] 0 X-ray Structure of cAMP dependent protein kinase A in complex with high Ca2+ concentration, ADP and phosphorylated peptide pSP20 5 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-06 1.550 https://doi.org/10.1021/bi400066a Mus musculus 0.2092 Transferase/Peptide Crystal Solvent Content, Vs (%): 52.37 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4IAK 4IAK_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.963] [0.094] [1.08] [1.4] 0 Low temperature X-ray structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-06 1.600 https://doi.org/10.1021/bi400066a Mus musculus 0.2224 Transferase/Peptide Crystal Solvent Content, Vs (%): 50.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.48 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4IAY 4IAY_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.971] [0.119] [1.09] [1.59] 0 Room temperature X-ray Structure of cAMP dependent protein kinase A in complex with high Sr2+ concentration, ADP and phosphorylated peptide pSP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-07 2.000 https://doi.org/10.1021/bi400066a Mus musculus 0.227 Transferase/Peptide Crystal Solvent Content, Vs (%): 54.76 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4IAZ 4IAZ_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.934] [0.128] [1.1] [1.56] 0 Structure of cAMP dependent protein kinase A in complex with high Ba2+ concentration, ADP and phosphorylated peptide pSP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-07 1.850 https://doi.org/10.1021/bi400066a Mus musculus 0.2485 Transferase/Peptide Crystal Solvent Content, Vs (%): 52.93 Matthews Coefficient, Vm (Angstroms**3/Da): 2.61 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4IB0 4IB0_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.946] [0.097] [1.2] [1.49] 0 X-ray Structure of cAMP dependent protein kinase A in complex with high Na+ concentration, ADP and phosphorylated peptide pSP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-07 1.870 https://doi.org/10.1021/bi5000965 Mus musculus 0.2867 Transferase/Peptide Crystal Solvent Content, Vs (%): 51.49 Matthews Coefficient, Vm (Angstroms**3/Da): 2.54 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4IB1 4IB1_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.932] [0.118] [1.19] [1.42] 0 Structure of cAMP dependent protein kinase A in complex with high K+ concentration, ADP and phosphorylated peptide pSP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-07 1.630 https://doi.org/10.1021/bi5000965 Mus musculus 0.2231 Transferase/Peptide Crystal Solvent Content, Vs (%): 52.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.59 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4IB3 4IB3_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.822] [0.18] [1.14] [1.37] 0 Structure of cAMP dependent protein kinase A in complex with ADP, phosphorylated peptide pSP20, and no metal 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 0.3M Edta, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-12-07 2.200 https://doi.org/10.1021/bi5000965 Mus musculus 0.2279 Transferase/Peptide Crystal Solvent Content, Vs (%): 51.97 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 0.3M Edta, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4NTT 4NTT_2 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.908, 0.882] [0.332, 0.263] [1.01, 1.01] [1.43, 1.27] 0 Structure of the catalytic subunit of cAMP-dependent protein kinase bound to ADP and one magnesium ion 4 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 8% Mpd, 0.1 M Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, 9% Methanol Added To The Well, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K 2013-12-02 3.500 https://doi.org/10.1021/bi500684c Mus musculus 0.28371 Transferase Crystal Solvent Content, Vs (%): 54.51 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 8% Mpd, 0.1 M Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, 9% Methanol Added To The Well, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 8.0 soaked GNAAAACKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 1 PKACA 40.631 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha K7C 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A, B] [1.0, 1.0] [1.0, 1.0] [0.0, 0.0] [A, A] [False, False] True True True Orthosteric; Orthosteric
ADP 4O21 4O21_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.792] [0.245] [1.04] [1.21] 0 Product complex of metal-free PKAc, ATP-gamma-S and SP20. 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000., Vapor Diffusion, Sitting Drop, Temperature 277K 2013-12-16 1.950 https://doi.org/10.1021/bi5000965 Mus musculus 0.215 Hydrolase/Hydrolase Inhibitor Crystal Solvent Content, Vs (%): 52.61 Matthews Coefficient, Vm (Angstroms**3/Da): 2.60 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000., Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 342 0 PKACA 40.235 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 4XW6 4XW6_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.941] [0.101] [1.34] [1.32] 0 X-ray structure of PKAc with ADP, free phosphate ion, CP20, magnesium ions 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000 2015-01-28 1.900 https://doi.org/10.1074/jbc.M115.643213 Mus musculus 0.2646 Transferase Crystal Solvent Content, Vs (%): 53.79 Matthews Coefficient, Vm (Angstroms**3/Da): 2.34 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 6E21 6E21_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.9286] [1.0] [NaN] [NaN] [1.11] [1.44] 0 Joint X-ray/neutron structure of PKAc with products Sr2-ADP and phosphorylated peptide SP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes, pH 6.5, 5 Mm Dtt, Peg4000 2018-07-10 2.000 https://doi.org/10.1126/sciadv.aav0482 Mus musculus 0.217 Transferase Crystal Solvent Content, Vs (%): 54.63 Matthews Coefficient, Vm (Angstroms**3/Da): 2.71 Crystallization Conditions: 100 Mm Mes, pH 6.5, 5 Mm Dtt, Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 6EM6 6EM6_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.97] [0.061] [0.81] [1.22] 0 Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and ADP 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Adp, 16% V/V Methanol/Water In Reservoir 2017-10-01 1.640 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.1909 Transferase Crystal Solvent Content, Vs (%): 52.45 Matthews Coefficient, Vm (Angstroms**3/Da): 2.59 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Adp, 16% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 6EM7 6EM7_4 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.8519] [0.8519] [0.93] [0.082] [0.89] [1.18] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ADP 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Adp, 20% V/V Methanol/Water In Reservoir 2017-10-01 1.238 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.1565 Transferase Crystal Solvent Content, Vs (%): 56.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Adp, 20% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K ADP A 403 RIP D 101 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 7UJX 7UJX_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.989] [0.097] [1.0] [1.4] 0 Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 2.4 Angstrom data 5 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 20% Peg 4000, 0.05 M Mes pH 5.2, 0.05 M Mgcl2, And 0.005 M Dtt 2022-03-31 2.400 https://doi.org/10.1107/S2059798322011871 Mus musculus 0.1765 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 54.75 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 20% Peg 4000, 0.05 M Mes pH 5.2, 0.05 M Mgcl2, And 0.005 M Dtt, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 293K NaN 5.2 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.737 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ADP 7V0G 7V0G_3 ADENOSINE-5'-DIPHOSPHATE C10H15N5O10P2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N 427.201 ['CHEMBL14830'] ['DB16833'] 19
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.991] [0.087] [0.87] [1.31] 0 Structure of cAMP-dependent protein kinase using a MD-MX procedure, produced using 1.63 Angstrom data 5 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 20% Peg 4000, 0.05 M Mes pH 5.2, 0.05 M Mgcl2, And 0.005 M Dtt 2022-05-10 1.630 https://doi.org/10.1107/S2059798322011871 Mus musculus 0.1625 Transferase Crystal Solvent Content, Vs (%): 54.75 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 20% Peg 4000, 0.05 M Mes pH 5.2, 0.05 M Mgcl2, And 0.005 M Dtt, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 293K NaN 5.2 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.737 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
AMP 6EH2 6EH2_3 ADENOSINE MONOPHOSPHATE C10H14N5O7P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N 347.221 ['CHEMBL752'] ['DB00131'] 2
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [0.83] [0.883] [0.155] [0.8] [1.27] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and AMP 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Amp, 19% V/V Methanol/Water In Reservoir 2017-09-12 1.760 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2103 Transferase Crystal Solvent Content, Vs (%): 58.27 Matthews Coefficient, Vm (Angstroms**3/Da): 2.95 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Amp, 19% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
AMP 6ESA 6ESA_3 ADENOSINE MONOPHOSPHATE C10H14N5O7P c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N 347.221 ['CHEMBL752'] ['DB00131'] 2
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.8261] [0.8261] [0.98] [0.063] [0.9] [0.94] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and AMP 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Amp, 20% V/V Methanol/Water In Reservoir 2017-10-19 1.307 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.1466 Transferase Crystal Solvent Content, Vs (%): 55.51 Matthews Coefficient, Vm (Angstroms**3/Da): 2.76 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Amp, 20% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K AMP A 401 RIP E 101 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 1CDK 1CDK_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [NaN, NaN] [NaN, NaN] [1.71, 1.56] [1.53, 1.59] 0 CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT (E.C.2.7.1.37) (PROTEIN KINASE A) COMPLEXED WITH PROTEIN KINASE INHIBITOR PEPTIDE FRAGMENT 5-24 (PKI(5-24) ISOELECTRIC VARIANT CA) AND MN2+ ADENYLYL IMIDODIPHOSPHATE (MNAMP-PNP) AT PH 5.6 AND 7C AND 4C 8 4 X-Ray Diffraction NaN; pH 5.6, Temperature 280K 1994-07-04 2.000 NaN Sus scrofa NaN Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 55.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.79 Crystallization Conditions: pH 5.6, Temperature 280K MYR A 403 MYR B 403 5.6 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHFAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEYSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 NaN 40.625 cAMP-Dependent Protein Kinase NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A, B] [1.0, 1.0] [1.0, 1.0] [0.0, 0.0] [A, A] [False, False] True True True Orthosteric; Orthosteric
ANP 4DFX 4DFX_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.986] [0.046] [1.35] [1.35] 0 Crystal structure of myristoylated K7C catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP 7 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Mother Liquor: 12% Mpd, 100 Mm Bis-Tris, Protein Solution: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, 8-10 Mg/Ml \n9% Meoh Added To The Well Immediately Before Sealing. \n8 Ul Drop Size With 1:1 Protein:Mother Liquor, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 2012-01-24 1.350 https://doi.org/10.1016/j.jmb.2012.05.021 Mus musculus 0.17893 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.02 Matthews Coefficient, Vm (Angstroms**3/Da): 2.62 Crystallization Conditions: Mother Liquor: 12% Mpd, 100 Mm Bis- Tris, Protein Solution: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, 8-10 Mg/Ml 9% Meoh Added To The Well Immediately Before Sealing. 8 Ul Drop Size With 1:1 Protein:Mother Liquor, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 NaN 8.0 co-crystallized GNAAAACKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 1 PKACA 40.711 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha K7C 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 4DG0 4DG0_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.967] [0.088] [1.46] [1.45] 0 Crystal structure of myristoylated WT catalytic subunit of cAMP-dependent protein kinase in complex with SP20 and AMP-PNP 4 2 X-Ray Diffraction NaN; Mother Liquor: 10% Mpd \nProtein Solution: 50 Mm Bicine, 150 Mm Ammonium Acetate, 8-10 Mg/Ml \n9% Meoh Added To The Well Immediately Before Sealing. \n8 Ul Drop Size With 1:1 Protein:Mother Liquor, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 2012-01-24 2.000 https://doi.org/10.1016/j.jmb.2012.05.021 Mus musculus 0.228 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.11 Matthews Coefficient, Vm (Angstroms**3/Da): 2.62 Crystallization Conditions: Mother Liquor: 10% Mpd Protein Solution: 50 Mm Bicine, 150 Mm Ammonium Acetate, 8-10 Mg/Ml 9% Meoh Added To The Well Immediately Before Sealing. 8 Ul Drop Size With 1:1 Protein:Mother Liquor, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 MYR E 401 8.0 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.737 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 4DG3 4DG3_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.989] [0.097] [1.58] [1.45] 0 Crystal structure of R336A mutant of cAMP-dependent protein kinase with unphosphorylated turn motif. 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 8-14% Mpd, 100 Mm Tris, 10 Mm Dtt. 11-13% Methanol Added To Well Before Sealing, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K 2012-01-24 1.800 NaN Mus musculus 0.21734 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 50.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.47 Crystallization Conditions: 8-14% Mpd, 100 Mm Tris, 10 Mm Dtt. 11- 13% Methanol Added To Well Before Sealing, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 8.0 NaN MGSSHHHHHHSSGLVPRGSHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIAVSINEKCGKEFTEF 371 1 PKACA 42.874 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha R336A 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 4DH7 4DH7_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.968] [0.093] [2.19] [1.45] 0 Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20' 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-01-27 1.800 https://doi.org/10.1107/S0907444912014886 Mus musculus 0.194 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 52.94 Matthews Coefficient, Vm (Angstroms**3/Da): 2.61 Crystallization Conditions: 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.737 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 4DH8 4DH8_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.978] [0.088] [2.19] [1.44] 0 Room temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, AMP-PNP and IP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-01-27 2.300 https://doi.org/10.1107/S0907444912014886 Mus musculus 0.188 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 55.03 Matthews Coefficient, Vm (Angstroms**3/Da): 2.74 Crystallization Conditions: 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.737 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 4HPT 4HPT_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.871] [0.871] [0.979] [0.088] [1.39] [1.48] 0 Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying complete phosphoryl transfer of AMP-PNP onto a substrate peptide 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Protein Buffer: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, ~7-10 Mg/Ml Protein \n \nWell Solution: 1 Ml Of 2% Mpd, 80 Ul Methanol Added To The Well Immediately Before Sealing \n \n8 Ul Drops Of 1:1 Protein:Well Were Used., Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 2012-10-24 2.150 https://doi.org/10.1021/ja312237q Mus musculus 0.22797 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.37 Matthews Coefficient, Vm (Angstroms**3/Da): 2.64 Crystallization Conditions: Protein Buffer: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, ~7-10 Mg/Ml Protein Well Solution: 1 Ml Of 2% Mpd, 80 Ul Methanol Added To The Well Immediately Before Sealing 8 Ul Drops Of 1:1 Protein:Well Were Used., Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 NaN 8.0 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.657 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 4HPU 4HPU_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [A, B] [Y, Y] [0.871, 1.0] [0.3919, 0.55] [0.982, 0.98] [0.069, 0.069] [1.18, 1.38] [1.38, 1.48] 2 Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying partial phosphoryl transfer of AMP-PNP onto a substrate peptide 5 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, ~7-10 Mg/Ml Protein \n \nWell Solution: 2% Mpd In A 1 Ml Well. 80 Ul Of Methanol Was Added To The Well Immediately Before Sealing. \n \nDrop Was 8 Ul Of 1:1 Protein:Well, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 2012-10-24 1.550 https://doi.org/10.1021/ja312237q Mus musculus 0.19448 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: 50 Mm Bicine, 150 Mm Ammonium Acetate, 10 Mm Dtt, ~7-10 Mg/Ml Protein Well Solution: 2% Mpd In A 1 Ml Well. 80 Ul Of Methanol Was Added To The Well Immediately Before Sealing. Drop Was 8 Ul Of 1:1 Protein:Well, Vapor Diffusion, Hanging Drop, Temperature 277.15K, pH 8.0 MYR E 401 8.0 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.737 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E, I] [1.0, 1.0] [1.0, 1.0] [0.0, 0.0] [A, A] [False, False] True True True Orthosteric; Orthosteric
ANP 4XW4 4XW4_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.959] [0.093] [1.81] [1.61] 0 X-ray structure of PKAc with AMPPNP, SP20, calcium ions 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000 2015-01-28 1.820 https://doi.org/10.1074/jbc.M115.643213 Mus musculus 0.2397 Transferase Crystal Solvent Content, Vs (%): 52.88 Matthews Coefficient, Vm (Angstroms**3/Da): 2.29 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 6MM5 6MM5_4 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [B] [Y] [1.0] [1.0] [0.98] [0.11] [1.43] [1.26] 1 Catalytic subunit of cAMP-dependent protein kinase A in complex with RyR2 peptide (2799-2810) 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0.2M Trimethylamine N-Oxide, 0.1 M Tris-Hcl, 20% (W/V) Peg Monomethyl Ether 2K\n25% (V/V) Ethylene Glycol 2018-09-29 1.950 NaN Mus musculus 0.2265 Transferase/Protein Binding Crystal Solvent Content, Vs (%): 50.06 Matthews Coefficient, Vm (Angstroms**3/Da): 2.46 Crystallization Conditions: 0.2M Trimethylamine N-Oxide, 0.1 M Tris-Hcl, 20% (W/V) Peg Monomethyl Ether 2K 25% (V/V) Ethylene Glycol, pH 8.5, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 8.5 NaN SNAVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 339 0 PKACA 39.598 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 7E0Z 7E0Z_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.971] [0.098] [1.26] [1.02] 0 Crystal structure of PKAc-PLN complex 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.1M Bis-Tris, pH 6.5, 25% Peg 3350 2021-01-28 2.162 https://doi.org/10.7554/eLife.75346 Mus musculus 0.2276 Transferase Crystal Solvent Content, Vs (%): 42.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.14 Crystallization Conditions: 0.1M Bis-Tris, pH 6.5, 25% Peg 3350, Vapor Diffusion, Hanging Drop, Temperature 298.15K NaN 6.5 NaN SNAMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEFIGSG 358 0 PKACA 41.375 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 7E11 7E11_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.917] [0.311] [1.08] [1.11] 0 Crystal structure of PKAc-PLN R9C complex 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.1 M Hepes, pH 7.5 25% Peg 3350, 0.2 M Mgcl2 2021-01-28 3.430 https://doi.org/10.7554/eLife.75346 Mus musculus 0.3168 Transferase Crystal Solvent Content, Vs (%): 55.31 Matthews Coefficient, Vm (Angstroms**3/Da): 2.75 Crystallization Conditions: 0.1 M Hepes, pH 7.5 25% Peg 3350, 0.2 M Mgcl2, Vapor Diffusion, Hanging Drop, Temperature 298.15K NaN 7.5 NaN ESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 338 0 PKACA 39.542 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ANP 7E12 7E12_3 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER C10H17N6O12P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N 506.196 ['CHEMBL1230989'] NaN 13
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.956] [0.155] [1.1] [1.07] 0 Crystal structure of PKAc-A11E complex 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.2 M Nacl, 0.1 M Hepes, pH 7.5, 25% Peg 3350 2021-01-28 2.796 https://doi.org/10.7554/eLife.75346 Mus musculus 0.2518 Transferase Crystal Solvent Content, Vs (%): 44.34 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: 0.2 M Nacl, 0.1 M Hepes, pH 7.5, 25% Peg 3350, Vapor Diffusion, Hanging Drop, Temperature 298.15K NaN 7.5 NaN SNAMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEFIGSG 358 0 PKACA 41.375 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
AO8 5OTG 5OTG_3 [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid C18H20BN3O4S B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O 385.245 NaN NaN 3
Mol
Mol
 O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 [NaN] [Y] [0.8889] [0.8889] [0.92] [0.129] [0.36] [0.5] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 18 % V/V Methanol/Water In Reservoir 2017-08-21 1.730 NaN Cricetulus griseus 0.2063 Transferase Crystal Solvent Content, Vs (%): 58.93 Matthews Coefficient, Vm (Angstroms**3/Da): 2.99 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 18 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K AO8 A 401 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
AO8 5OUC 5OUC_3 [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid C18H20BN3O4S B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O 385.245 NaN NaN 3
Mol
Mol
 O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 [NaN] [Y] [0.8889] [0.8889] [0.954] [0.105] [0.39] [0.52] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp190 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 20 % V/V Methanol/Water In Reservoir 2017-08-23 1.460 NaN Cricetulus griseus 0.1749 Transferase Crystal Solvent Content, Vs (%): 54.40 Matthews Coefficient, Vm (Angstroms**3/Da): 2.90 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 20 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K AO8 A 401 RIP E 101 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
AO8 6I2H 6I2H_3 [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid C18H20BN3O4S B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2ccnc3)(O)O 385.245 NaN NaN 3
Mol
Mol
 O=S(=O)(NCCNCc1ccccc1B(O)O)c1cccc2cnccc12 [NaN] [Y] [0.8889] [0.8889] [0.937] [0.104] [0.39] [0.69] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and RKp190 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 20% V/V Methanol/Water In Reservoir 2018-11-01 1.680 NaN Cricetulus griseus 0.2018 Transferase Crystal Solvent Content, Vs (%): 57.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.86 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 20% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K AO8 A 401 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ARX 3BWJ 3BWJ_2 (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide C28H47N15O7 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O 705.769 ['CHEMBL450179'] NaN 1
Mol
Mol
 [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.875, 0.899] [0.17, 0.131] [0.87, 0.88] [1.36, 1.36] 0 Complex of PKA with the bisubstrate protein kinase inhibitor lead compound Arc-1034 2 1 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Mes-Bis-Tris, Licl, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 279K 2008-01-09 2.300 https://doi.org/10.1021/jm800797n Bos taurus 0.2493 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 49.74 Matthews Coefficient, Vm (Angstroms**3/Da): 2.45 Crystallization Conditions: Mes-Bis-Tris, Licl, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 279K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 PKACA 40.786 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit NaN 2.7.11.11 False [No, No] 2.30 2009.0 ligand is compound 1; Kd=0.319+/-0.057uM; IC50=2.6+/-0.3uM P00517 CAMP-DEPENDENT PROTEIN KINASE 6.50 Kd=0.319uM Kd = 0.319 uM 319.0 nM [A] [2.0] [1.0] [1.0] [A, G] [True] True True True Orthosteric, Allosteric
ATP 3FJQ 3FJQ_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.969] [0.112] [1.64] [1.2] 0 Crystal structure of cAMP-dependent protein kinase catalytic subunit alpha in complex with peptide inhibitor PKI alpha (6-25) 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Protein Solution: 10Mm Mops Buffer pH 7.0, 50 Mm Nacl, 3Mm Mncl2, 0.2 Mm Atp. Well Solution: 0.5 M (Nh4)2So4, 0.1 M Hepes, 10 % Mpd, Vapor Diffusion, Hanging Drop, Temperature 278K 2008-12-15 1.600 https://doi.org/10.1002/pro.209 Mus musculus 0.205 Transferase Crystal Solvent Content, Vs (%): 53.35 Matthews Coefficient, Vm (Angstroms**3/Da): 2.64 Crystallization Conditions: Protein Solution: 10Mm Mops Buffer pH 7.0, 50 Mm Nacl, 3Mm Mncl2, 0.2 Mm Atp. Well Solution: 0.5 M (Nh4)2So4, 0.1 M Hepes, 10 % Mpd, Vapor Diffusion, Hanging Drop, Temperature 278K, pH 7.5 NaN 7.0 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.657 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 3QAL 3QAL_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.973] [0.087] [0.69] [1.24] 0 Crystal Structure of Arg280Ala mutant of Catalytic subunit of cAMP-dependent Protein Kinase 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 13-15% Mpd, 100 Mm Bicine, 10 Mm Dtt, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K 2011-01-11 1.700 https://doi.org/10.1016/j.jmb.2011.11.035 Mus musculus 0.194 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.69 Matthews Coefficient, Vm (Angstroms**3/Da): 2.66 Crystallization Conditions: 13-15% Mpd, 100 Mm Bicine, 10 Mm Dtt, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 8.0 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKAFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 1 PKACA 40.571 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha E208A 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 3QAM 3QAM_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.97] [0.081] [0.71] [1.34] 0 Crystal Structure of Glu208Ala mutant of catalytic subunit of cAMP-dependent protein kinase 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 10-12% Polyethylene Glycol 6000, 100 Mm Tris-Hcl, 10 Mm Dtt, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K 2011-01-11 1.920 https://doi.org/10.1016/j.jmb.2011.11.035 Mus musculus 0.228 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.21 Matthews Coefficient, Vm (Angstroms**3/Da): 2.52 Crystallization Conditions: 10-12% Polyethylene Glycol 6000, 100 Mm Tris-Hcl, 10 Mm Dtt, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 7.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPAIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 1 PKACA 40.599 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha E208A 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 3X2U 3X2U_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [0.9] [0.892] [0.141] [2.79] [1.54] 0 Michaelis-like initial complex of cAMP-dependent Protein Kinase Catalytic Subunit. 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K 2015-01-02 2.400 https://doi.org/10.1016/j.str.2015.10.005 Mus musculus 0.2386 Transferase/Peptide Crystal Solvent Content, Vs (%): 49.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.44 Crystallization Conditions: 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 soaked HHHHHHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 357 0 PKACA 41.697 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 3X2V 3X2V_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.978] [0.073] [1.3] [1.19] 0 Michaelis-like complex of cAMP-dependent Protein Kinase Catalytic Subunit 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K 2015-01-02 1.770 https://doi.org/10.1016/j.str.2015.10.005 Mus musculus 0.2296 Transferase/Peptide Crystal Solvent Content, Vs (%): 43.55 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 soaked HHHHHHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 357 0 PKACA 41.697 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 3X2W 3X2W_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.975] [0.066] [1.33] [1.44] 0 Michaelis complex of cAMP-dependent Protein Kinase Catalytic Subunit 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K 2015-01-02 1.700 https://doi.org/10.1016/j.str.2015.10.005 Mus musculus 0.198 Transferase/Peptide Crystal Solvent Content, Vs (%): 50.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.46 Crystallization Conditions: 100Mm Mes pH 6.5, 5Mm Dtt, 15-20% Peg 3350, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 soaked HHHHHHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 357 0 PKACA 41.697 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 4DH1 4DH1_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.78] [0.26] [2.3] [1.31] 0 Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with low Mg2+, ATP and IP20 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-01-27 2.000 https://doi.org/10.1107/S0907444912014886 Mus musculus 0.234 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 55.52 Matthews Coefficient, Vm (Angstroms**3/Da): 2.77 Crystallization Conditions: 50 Mm Mes (pH=6.5), 5 Mm Dtt And 12- 15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.737 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 4DH3 4DH3_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.938] [0.111] [2.18] [1.3] 0 Low temperature X-ray structure of cAMP dependent Protein Kinase A catalytic subunit with high Mg2+, ATP and IP20 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K 2012-01-27 2.200 https://doi.org/10.1107/S0907444912014886 Mus musculus 0.233 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 54.35 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: 50 Mm Mes (pH=6.5), 50 Mm Mg2Cl, 5 Mm Dtt And 12-15% Peg4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.737 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 4WB5 4WB5_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [0.9742] [0.954] [0.078] [1.06] [1.25] 0 Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit) 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 10% Peg 6000, 0.1M Hepes pH 7.5 2014-09-02 1.641 https://doi.org/10.1073/pnas.1424206112 Homo sapiens 0.1956 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.56 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 10% Peg 6000, 0.1M Hepes pH 7.5, Vapor Diffusion, Sitting Drop, Temperature 295K NaN 7.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 PKACA 40.757 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 4WB6 4WB6_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.971, 0.963] [0.137, 0.132] [0.93, 0.93] [1.35, 1.36] 0 Crystal structure of a L205R mutant of human cAMP-dependent protein kinase A (catalytic alpha subunit) 6 4 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 10% Peg 8000, 0.1M Hepes pH 7.5 2014-09-02 2.100 https://doi.org/10.1073/pnas.1424206112 Homo sapiens 0.2371 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 10% Peg 8000, 0.1M Hepes pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 295K NaN 7.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYRAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 1 PKACA 40.801 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A, B] [1.0, 1.0] [1.0, 1.0] [0.0, 0.0] [A, A] [False, False] True True True Orthosteric; Orthosteric
ATP 4WB8 4WB8_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.983] [0.069] [0.98] [1.31] 0 Crystal structure of human cAMP-dependent protein kinase A (catalytic alpha subunit), exon 1 deletion 4 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 10% Peg 8000, 0.1M Hepes pH 7.5 2014-09-02 1.550 https://doi.org/10.1073/pnas.1424206112 Homo sapiens 0.1844 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.93 Matthews Coefficient, Vm (Angstroms**3/Da): 2.67 Crystallization Conditions: 10% Peg 8000, 0.1M Hepes pH 7.5, Vapor Diffusion, Sitting Drop, Temperature 295K NaN 7.5 co-crystallized GVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 337 0 PKACA 39.483 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha none 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 4XW5 4XW5_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [1.0] [1.0] [0.974] [0.092] [1.1] [1.43] 0 X-ray structure of PKAc with ATP, CP20, calcium ions 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000 2015-01-28 1.950 https://doi.org/10.1074/jbc.M115.643213 Mus musculus 0.2519 Transferase Crystal Solvent Content, Vs (%): 54.38 Matthews Coefficient, Vm (Angstroms**3/Da): 2.37 Crystallization Conditions: 100 Mm Mes pH 6.5, 5 Mm Dtt, 15-20% Peg 4000, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.5 co-crystallized HHHHHHGNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 356 0 PKACA 41.566 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 6EMA 6EMA_3 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.6129] [0.6129] [0.968] [0.126] [0.85] [1.09] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and ATP 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Atp, 17% V/V Methanol/Water In Reservoir 2017-10-01 1.880 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2128 Transferase Crystal Solvent Content, Vs (%): 49.30 Matthews Coefficient, Vm (Angstroms**3/Da): 2.42 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 55 Mm Lithium Chloride, 10 Mm Magnesium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 2 Mm Atp, 17% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K ATP A 401 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ATP 6Y8C 6Y8C_4 ADENOSINE-5'-TRIPHOSPHATE C10H16N5O13P3 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N 507.181 ['CHEMBL14249'] ['DB00171'] 14
Mol
Mol
 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [NaN] [Y] [0.871] [0.871] [0.98] [0.065] [0.96] [1.32] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24) 9 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, Licl, Mega 8, Atp Mgcl2 And 18-23 % Methanol (V/V), 0.7 Mm Pki(5-24), 0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-03-04 1.760 NaN Cricetulus griseus 0.1902 Transferase Crystal Solvent Content, Vs (%): 54.76 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, Licl, Mega 8, Atp Mgcl2 And 18-23 % Methanol (V/V), 0.7 Mm Pki(5-24), 0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K ATP A 402 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.034 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
B4Z 6EH3 6EH3_3 ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide C18H19N3O2S c1ccc(cc1)CNCCNS(=O)(=O)c2cccc3c2ccnc3 341.427 ['CHEMBL148132'] NaN 1
Mol
Mol
 O=S(=O)(NCCNCc1ccccc1)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.948] [0.139] [0.38] [0.56] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and RKp190 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 19% V/V Methanol/Water In Reservoir 2017-09-12 1.950 NaN Cricetulus griseus 0.2189 Transferase Crystal Solvent Content, Vs (%): 57.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.92 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp190, 19% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.133 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
B99 3KKV 3KKV_3 (2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine C28H25N5O2 Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c4ccoc4)OC[C@H](Cc5c[nH]c6c5cccc6)N 463.53 ['CHEMBL593490'] NaN 1
Mol
Mol
 Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3-c3ccoc3)cc12 [NaN] [Y] [1.0] [1.0] [0.889] [0.154] [1.53] [3.23] 0 Structure of PKA with a protein Kinase B-selective inhibitor. 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Protein Stock Was At 20Mg/Ml In 25Mm Mes-Bis Tris, pH 6.4, 75Mm Licl, 0.1M Edta, 1Mm Dtt. \nThe Final Concentration Of Inhibitor In The Protein Solution Was 1Mm From A 100Mm Stock Solution Of Compound Dissolved In Dmso.The Protein Was Reacted With Inhibitor On Ice For 6 Hours Prior To Crystallization.The Final Concentration Of Pki In The Protein Solution Was 2Mm From Stock 100Mm Dissolved In Water. The Final Concentration Of Mega8 In The Protein Solution Was 1.5Mm From 225Mm Stock Diluted From 790Mm In The Hampton Additive Kit With Water. Two Microliters Of Protein Were Added To 0.35 Microliters Of 10% Glycerol In Buffer And Put In Sitting Drops Over 15% Methanol Diluted With Water At 4C. Cryo Was 100Mm Mes pH6.4, 100Mm Licl, 25% Meoh, 20% Mpd., Vapor Diffusion, Sitting Drop, Temperature 294K 2009-11-06 1.800 NaN Bos taurus 0.2252 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 52.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.57 Crystallization Conditions: Protein Stock Was At 20Mg/Ml In 25Mm Mes-Bis Tris, pH 6.4, 75Mm Licl, 0.1M Edta, 1Mm Dtt. The Final Concentration Of Inhibitor In The Protein Solution Was 1Mm From A 100Mm Stock Solution Of Compound Dissolved In Dmso.The Protein Was Reacted With Inhibitor On Ice For 6 Hours Prior To Crystallization.The Final Concentration Of Pki In The Protein Solution Was 2Mm From Stock 100Mm Dissolved In Water. The Final Concentration Of Mega8 In The Protein Solution Was 1.5Mm From 225Mm Stock Diluted From 790Mm In The Hampton Additive Kit With Water. Two Microliters Of Protein Were Added To 0.35 Microliters Of 10% Glycerol In Buffer And Put In Sitting Drops Over 15% Methanol Diluted With Water At 4C. Cryo Was 100Mm Mes pH6.4, 100Mm Licl, 25% Meoh, 20% Mpd., Vapor Diffusion, Sitting Drop, Temperature 294K NaN 6.4 NaN GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 NaN 40.786 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
BEZ 6SNN 6SNN_2 BENZOIC ACID C7H6O2 c1ccc(cc1)C(=O)O 122.121 ['CHEMBL541'] ['DB03793'] 1
Mol
Mol
 O=C(O)c1ccccc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.968, 0.937] [0.085, 0.12] [0.18, 0.14] [0.25, 0.17] 0 Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzoic acid 2 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2019-08-27 1.817 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.209 Transferase Crystal Solvent Content, Vs (%): 45.30 Matthews Coefficient, Vm (Angstroms**3/Da): 2.25 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked MGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 351 0 PKACA 40.919 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
BJK 5N1M 5N1M_5 (4-methoxy-3-oxidanyl-phenyl)methylazanium C8H12NO2 COc1ccc(cc1O)C[NH3+] 154.186 NaN NaN 1
Mol
Mol
 COc1ccc(CN)cc1O [NaN] [Y] [1.0] [0.81] [0.707] [0.187] [0.15] [0.25] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (5-chloro-2-methoxyphenyl)methanamine 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-06 1.436 NaN Cricetulus griseus 0.1702 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
BJN 5N3B 5N3B_4 2-pyridin-3-ylethylazanium C7H11N2 c1cc(cnc1)CC[NH3+] 123.176 NaN NaN 1
Mol
Mol
 NCCc1cccnc1 [NaN] [N] [1.0] [0.83] [0.818] [0.131] [0.2] [0.28] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(pyridin-3-yl)ethanamine 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.640 NaN Cricetulus griseus 0.1901 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.87 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
BJQ 5N3I 5N3I_3 [(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium C10H14NO2 COC(=O)[C@H](Cc1ccccc1)[NH3+] 180.224 NaN NaN 1
Mol
Mol
 COC(=O)[C@@H](N)Cc1ccccc1 [NaN] [Y] [1.0] [1.0] [0.984] [0.048] [0.19] [0.39] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule methyl (2S)-2-amino-3-phenylpropanoate 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.140 NaN Cricetulus griseus 0.1506 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [0.0] [1.0] [X] [False] True True True Allosteric
BVZ 6ERT 6ERT_3 [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide C21H25BN3O5S [B-](c1ccccc1CN2CCCN(CC2)S(=O)(=O)c3cccc4c3ccnc4)(O)(O)O 442.316 NaN NaN 1
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCN(Cc2ccccc2[B-](O)(O)O)CC1 [NaN] [Y] [1.0] [0.9677] [0.958] [0.112] [2.3] [1.18] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 17% V/V Methanol/Water In Reservoir 2017-10-19 1.800 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2185 Transferase Crystal Solvent Content, Vs (%): 49.27 Matthews Coefficient, Vm (Angstroms**3/Da): 2.42 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Rkp117, 17% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 1.80 2018.0 [Uncommon element] microscale thermophoresis assay, Kd(BVZ)=5.86+/-2.75uM P25321 CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA 5.23 Kd=5.86uM Kd = 5.860 uM 5860.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
CDT 5N3R 5N3R_2 4-METHYLSULFANYL-2-UREIDO-BUTYRIC ACID C6H12N2O3S CSCC[C@H](C(=O)O)NC(=O)N 192.236 NaN ['DB03364'] 1
Mol
Mol
 CSCC[C@@H](NC(N)=O)C(=O)O [NaN] [Y] [1.0] [1.0] [0.93] [0.135] [0.47] [0.97] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(carbamoylamino)-4-methylsulfanylbutanoic acid 3 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.360 NaN Cricetulus griseus 0.1931 Transferase Crystal Solvent Content, Vs (%): 44.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [0.0] [1.0] [F] [False] True True True Allosteric
E3Z 6FRX 6FRX_3 ~{N}-[3-[(5-chloranyl-2-phenylazanyl-pyrimidin-4-yl)amino]phenyl]prop-2-enamide C19H16ClN5O C=CC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccccc3)Cl 365.816 NaN NaN 1
Mol
Mol
 C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1 [NaN] [Y] [1.0] [1.0] [0.926] [0.123] [1.4] [3.26] 0 PKA variant as Aurora B mimic in complex with a dianilinopyrimidine inhibitor 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Pka-Au6 At 10Mg/Ml In 25Mm Bistris/Hcl (pH7.0), 150Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8Mm Pki Was Equilibrated Against 12-26% (V/V) Methanol. 2018-02-16 1.880 NaN Homo sapiens 0.2264 Transferase Crystal Solvent Content, Vs (%): 51.92 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: Pka-Au6 At 10Mg/Ml In 25Mm Bistris/Hcl (pH7.0), 150Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide And 0.8Mm Pki Was Equilibrated Against 12-26% (V/V) Methanol., Vapor Diffusion, Hanging Drop, Temperature 277K NaN 7.0 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.856 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
E5E 5N3L 5N3L_3 Noradrenaline C8H12NO3 c1cc(c(cc1[C@H](C[NH3+])O)O)O 170.186 NaN NaN 1
Mol
Mol
 NC[C@H](O)c1ccc(O)c(O)c1 [NaN] [Y] [1.0] [1.0] [0.976] [0.063] [0.43] [0.52] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.380 NaN Cricetulus griseus 0.1598 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
E9Q 5N7P 5N7P_3 5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile C8H11N5 C1CCN(C1)c2c(c([nH]n2)N)C#N 177.206 ['CHEMBL2393369'] NaN 1
Mol
Mol
 N#Cc1c(N2CCCC2)n[nH]c1N [NaN] [Y] [1.0] [1.0] [0.951] [0.068] [0.76] [0.42] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3-amino-5-(pyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-21 1.501 NaN Cricetulus griseus 0.1864 Transferase Crystal Solvent Content, Vs (%): 57.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
EE4 6C0U 6C0U_2 N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide C30H30FN5O5 CCCOc1ccc(c(c1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CNC[C@H]3NC(=O)c4ccc5c(c4)cn[nH]5)F)OC 559.588 NaN NaN 1
Mol
Mol
 CCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CNC[C@H]2NC(=O)c2ccc3[nH]ncc3c2)cc1 [NaN] [Y] [1.0] [1.0] [0.956] [0.182] [3.07] [1.51] 0 Crystal structure of cAMP-dependent protein kinase Calpha subunit bound with N46 5 1 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 16% (W/V) Peg8000, 0.04 M Potassium pHosphate (Monobasic), 20% (V/V) Glycerol 2018-01-02 2.650 https://doi.org/10.1074/jbc.RA118.002427 Homo sapiens 0.2432 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 69.94 Matthews Coefficient, Vm (Angstroms**3/Da): 4.09 Crystallization Conditions: 16% (W/V) Peg8000, 0.04 M Potassium pHosphate (Monobasic), 20% (V/V) Glycerol, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 295K NaN 7.5 co-crystallized GSHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 354 0 PKACA 41.091 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] 2.65 2018.0 ligand is compound N46; IC50 = 1030+/-43nM P17612 CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA 5.99 IC=1030nM IC50 = 1030.000 nM 1030.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
EMU 4YXS 4YXS_3 N-BENZYL-9H-PURIN-6-AMINE C12H11N5 c1ccc(cc1)CNc2c3c([nH]cn3)ncn2 225.249 ['CHEMBL228862'] NaN 1
Mol
Mol
 c1ccc(CNc2ncnc3[nH]cnc23)cc1 [NaN] [Y] [1.0] [1.0] [0.953] [0.095] [2.91] [3.28] 0 CAMP-DEPENDENT PROTEIN KINASE PKA CATALYTIC SUBUNIT WITH PKI-5-24 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt,\n 0.2Mm Edta, pH 6.5, 15% Methanol, pH 6.4, Vapor Diffusion,\n Hanging Drop, Temperature 277K 2015-03-23 2.110 https://doi.org/10.1002/anie.201500671 Bos taurus 0.2318 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 52.10 Matthews Coefficient, Vm (Angstroms**3/Da): 2.57 Crystallization Conditions: 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.5, 15% Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.5 soaked GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 PKACA 40.707 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
F05 5N36 5N36_4 1H-isoindol-3-amine C8H8N2 c1ccc2c(c1)CN=C2N 132.163 ['CHEMBL1617729'] NaN 1
Mol
Mol
 NC1=NCc2ccccc21 [NaN] [N] [1.0] [1.0] [0.861] [0.129] [1.47] [1.61] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 3H-isoindol-2-ium-1-amine 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.580 NaN Cricetulus griseus 0.1863 Transferase Crystal Solvent Content, Vs (%): 56.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
G96 3E8C 3E8C_3 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol C24H27N7O3 CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@@H](Cc4ccccc4)N 461.516 ['CHEMBL1098938'] NaN 1
Mol
Mol
 CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@H](N)Cc3ccccc3)cc21 [NaN, NaN, NaN, NaN, NaN, NaN] [Y, Y, Y, Y, Y, Y] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [0.944, 0.942, 0.922, 0.94, 0.924, 0.925] [0.104, 0.113, 0.142, 0.12, 0.131, 0.134] [2.3, 2.47, 2.33, 2.42, 2.49, 2.27] [1.23, 1.31, 1.19, 1.26, 1.33, 1.23] 0 Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors 6 12 X-Ray Diffraction Vapor Diffusion; 13-17% Peg 3K-20K, 100 Mm Mes pH 6.5 Or Acetate 4.6, 1-15% Methanol. Seeded, pH 4.5 - 6.5, Vapor Diffusion, Temperature 273K 2008-08-19 2.200 https://doi.org/10.1016/j.bmcl.2009.01.002 Bos taurus 0.28988 Transferase Crystal Solvent Content, Vs (%): 54.39 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 13-17% Peg 3K-20K, 100 Mm Mes pH 6.5 Or Acetate 4.6, 1-15% Methanol. Seeded, pH 4.5 - 6.5, Vapor Diffusion, Temperature 273K NaN 6.5 NaN GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 PKACA 40.786 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No, No, No, No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A, B, C, D, E, F] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [0.0, 0.0, 0.0, 0.0, 0.0, 0.0] [A+B, A+B, A+B, A+B, A+B, A+B] [False, False, False, False, False, False] True True True Orthosteric; Orthosteric; Orthosteric; Orthosteric; Orthosteric; Orthosteric
G98 3E8E 3E8E_3 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol C24H29N7O3 CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4 463.532 NaN NaN 1
Mol
Mol
 CCn1c(C2=C(N)NON2)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21 [NaN, NaN, NaN, NaN, NaN, NaN] [Y, Y, Y, Y, Y, Y] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [1.0, 1.0, 1.0, 1.0, 1.0, 1.0] [0.901, 0.891, 0.906, 0.888, 0.871, 0.892] [0.154, 0.162, 0.151, 0.152, 0.193, 0.158] [2.53, 2.42, 2.35, 2.39, 2.44, 2.41] [1.55, 1.63, 1.6, 1.52, 1.45, 1.37] 0 Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors 6 12 X-Ray Diffraction Vapor Diffusion; 13-17% Peg 3K-20K, 100 Mm Mes pH 6.5 Or Acetate 4.6, 1-15% Methanol. Seeded, pH 4.5 - 6.5, Vapor Diffusion, Temperature 273K 2008-08-19 2.000 https://doi.org/10.1016/j.bmcl.2009.01.002 Bos taurus 0.2794 Transferase Crystal Solvent Content, Vs (%): 54.12 Matthews Coefficient, Vm (Angstroms**3/Da): 2.68 Crystallization Conditions: 13-17% Peg 3K-20K, 100 Mm Mes pH 6.5 Or Acetate 4.6, 1-15% Methanol. Seeded, pH 4.5 - 6.5, Vapor Diffusion, Temperature 273K NaN 6.5 NaN GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 PKACA 40.786 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No, No, No, No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A, C, E, G, I, K] [1.0, 1.0, 1.0, 0.0, 1.0, 1.0] [1.0, 1.0, 1.0, 0.0, 1.0, 1.0] [0.0, 0.0, 0.0, 0.0, 0.0, 0.0] [A+B, A+B, A+B, A+B, A+B, A+B] [False, False, False, False, False, False] False True True Orthosteric; Orthosteric; Orthosteric; Orthosteric; Orthosteric; Orthosteric
GAB 6SPU 6SPU_3 3-AMINOBENZOIC ACID C7H7NO2 c1cc(cc(c1)N)C(=O)O 137.136 ['CHEMBL307782'] ['DB02054'] 1
Mol
Mol
 Nc1cccc(C(=O)O)c1 [NaN] [Y] [1.0] [1.0] [0.985] [0.064] [1.18] [0.94] 0 Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 3-aminobenzoic acid 5 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2019-09-02 1.390 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1843 Transferase Crystal Solvent Content, Vs (%): 44.01 Matthews Coefficient, Vm (Angstroms**3/Da): 2.20 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
GGB 5N3K 5N3K_2 L-CANAVANINE C5H12N4O3 [H]/N=C(\N)/NOCC[C@@H](C(=O)O)N 176.174 ['CHEMBL443732'] ['DB01833'] 1
Mol
Mol
 [H]/N=C(\N)NOCC[C@H](N)C(=O)O [NaN] [Y] [0.5] [0.5] [0.965] [0.069] [1.53] [0.69] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule O-guanidino-L-homoserine 5 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.330 NaN Cricetulus griseus 0.1717 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K GGB A 401 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [X] [False] True True True Allosteric
GVG 2UW3 2UW3_3 3-METHYL-4-PHENYL-1H-PYRAZOLE C10H10N2 Cc1c(c[nH]n1)c2ccccc2 158.2 ['CHEMBL228114'] NaN 1
Mol
Mol
 Cc1n[nH]cc1-c1ccccc1 [NaN] [Y] [1.0] [1.0] [0.963] [0.094] [0.85] [2.58] 0 Structure of PKA-PKB chimera complexed with 5-methyl-4-phenyl-1H- pyrazole 1 2 X-Ray Diffraction NaN; NaN 2007-03-19 2.190 https://doi.org/10.1021/JM070091B Bos taurus 0.252 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 48.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.41 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.911 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit YES 2.7.11.11 True [No] 2.19 2007.0 complex PKA-PKB-1, IC50=80+/-38uM P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 4.10 IC=80uM IC50 = 80.000 uM 80000.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
GVN 2UW5 2UW5_3 (2R)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE C17H16ClN3 c1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)Cl 297.782 ['CHEMBL227924'] ['DB07857'] 1
Mol
Mol
 NC[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 [NaN] [Y] [1.0] [1.0] [0.946] [0.161] [1.18] [1.41] 0 Structure of PKA-PKB chimera complexed with (R)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine 1 2 X-Ray Diffraction NaN; NaN 2007-03-19 2.140 https://doi.org/10.1021/JM070091B Bos taurus 0.259 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 47.66 Matthews Coefficient, Vm (Angstroms**3/Da): 2.37 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.911 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit YES 2.7.11.11 True [No] 2.14 2007.0 (R)-enantiomer IC50=34+/-11nM, (S)-enantiomer IC50=0.28+/-0.03uM P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 7.51 IC=31nM IC50 = 31.000 nM 31.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
GVQ 2UW8 2UW8_3 (2R)-2-(4-CHLOROPHENYL)-2-PHENYLETHANAMINE C14H14ClN c1ccc(cc1)[C@@H](CN)c2ccc(cc2)Cl 231.721 NaN ['DB07860'] 1
Mol
Mol
 NC[C@H](c1ccccc1)c1ccc(Cl)cc1 [NaN] [Y] [1.0] [1.0] [0.832] [0.203] [1.06] [0.99] 0 Structure of PKA-PKB chimera complexed with 2-(4-chloro-phenyl)-2- phenyl-ethylamine 1 2 X-Ray Diffraction NaN; NaN 2007-03-19 2.000 https://doi.org/10.1021/JM070091B Bos taurus 0.233 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 46.01 Matthews Coefficient, Vm (Angstroms**3/Da): 2.30 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.911 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit YES 2.7.11.11 True [No] 2.00 2007.0 IC50=77+/-39.6uM P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 4.11 IC=77uM IC50 = 77.000 uM 77000.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
H52 2GNH 2GNH_3 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE C16H21N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C 319.422 ['CHEMBL406821'] ['DB07876'] 3
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.952, 0.927] [0.135, 0.126] [2.24, 2.21] [2.64, 2.42] 0 PKA five fold mutant model of Rho-kinase with H1152P 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Licl, Mesbistris, Edta, Dtt, Mega8, Methanol, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K 2006-04-10 2.050 https://doi.org/10.1074/jbc.M512374200 Bos taurus 0.25587 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 52.76 Matthews Coefficient, Vm (Angstroms**3/Da): 2.60 Crystallization Conditions: Licl, Mesbistris, Edta, Dtt, Mega8, Methanol, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYMPGGDMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 8 PKACA 40.775 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit L49I, V123M, E127D, Q181K, T183A 2.7.11.11 True [No, No] 2.05 2006.0 NaN P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 6.83 IC=149nM IC50 = 149.000 nM 149.0 nM [A] [2.0] [1.0] [1.0] [A, X] [True] False True True Orthosteric, Allosteric
H52 2GNL 2GNL_3 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE C16H21N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C 319.422 ['CHEMBL406821'] ['DB07876'] 3
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 [NaN] [Y] [1.0] [1.0] [0.954] [0.165] [2.51] [3.01] 0 PKA threefold mutant model of Rho-kinase with inhibitor H-1152P 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Methanol, Licl, Mesbistris, Dtt, Edta, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K 2006-04-10 2.600 https://doi.org/10.1074/jbc.M512374200 Bos taurus 0.3026 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.75 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: Methanol, Licl, Mesbistris, Dtt, Edta, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 5 PKACA 40.677 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit L49I, Q181K, T183A 2.7.11.11 True [No] 2.60 2006.0 NaN P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 7.24 IC=58nM IC50 = 58.000 nM 58.0 nM [A] [1.0] [1.0] [0.0] [A] [True] False True True Orthosteric
H52 5M6V 5M6V_3 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE C16H21N3O2S Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C 319.422 ['CHEMBL406821'] ['DB07876'] 3
Mol
Mol
 Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12 [A, B] [Y, Y] [1.0, 1.0] [0.59, 0.41] [0.975, 0.975] [0.096, 0.096] [0.53, 0.59] [0.74, 0.67] 2 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a double methylated Fasudil-derivative 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-10-26 1.418 NaN Cricetulus griseus 0.174 Transferase Crystal Solvent Content, Vs (%): 54.27 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [True] False True True Orthosteric
HBD 5N3S 5N3S_2 4-HYDROXYBENZAMIDE C7H7NO2 c1cc(ccc1C(=O)N)O 137.136 ['CHEMBL123617'] NaN 1
Mol
Mol
 NC(=O)c1ccc(O)cc1 [A, B] [N, N] [1.0, 1.0] [0.6, 0.4] [0.983, 0.983] [0.079, 0.079] [0.25, 0.3] [0.15, 0.4] 2 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Hydroxybenzamide 5 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.140 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1478 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
I5G 7Y1G 7Y1G_2 1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide C23H20Cl2N4O3 COc1cc2c(ccnc2Cl)cc1C(=O)N[C@@H](c3ccc(c(c3)Cl)C#N)[C@H]4C[C@@H](CN4)O 471.336 NaN NaN 1
Mol
Mol
 COc1cc2c(Cl)nccc2cc1C(=O)N[C@@H](c1ccc(C#N)c(Cl)c1)[C@H]1C[C@H](O)CN1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.965, 0.965] [0.122, 0.102] [1.22, 1.41] [1.62, 1.6] 0 Crystal structure of human PRKACA complexed with DS01080522 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 25 Mm Tris, pH 8.4/ 20% Peg3350/ 0.05 M Zn Acetate/ 25 Mm Glycine 2022-06-08 2.300 https://doi.org/10.1016/j.bbrc.2022.07.008 Homo sapiens 0.2369 Transferase Crystal Solvent Content, Vs (%): 54.28 Matthews Coefficient, Vm (Angstroms**3/Da): 2.69 Crystallization Conditions: 25 Mm Tris, pH 8.4/ 20% Peg3350/ 0.05 M Zn Acetate/ 25 Mm Glycine, Vapor Diffusion, Sitting Drop, Temperature 293K NaN 8.4 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A, B] [1.0, 1.0] [1.0, 1.0] [0.0, 0.0] [A, A] [False, False] True True True Orthosteric; Orthosteric
I5S 2JDT 2JDT_3 ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE C20H22ClN3O3S c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl 419.925 ['CHEMBL227381'] ['DB07947'] 1
Mol
Mol
 O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.924] [0.14] [1.15] [1.33] 0 Structure of PKA-PKB chimera complexed with ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO)ETHYL)AMIDE 1 2 X-Ray Diffraction NaN; NaN 2007-01-12 2.150 https://doi.org/10.1016/J.JMB.2007.01.004 Bos taurus 0.259 Transferase Crystal Solvent Content, Vs (%): 48.73 Matthews Coefficient, Vm (Angstroms**3/Da): 2.42 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.831 cAMP-Dependent Protein Kinase YES 2.7.11.11 True [No] 2.15 2007.0 PKA-PKB-1, IC50 for PKB- beta -I5S complex is 0.23uM P00517 CAMP-DEPENDENT PROTEIN KINASE 6.77 IC=0.17uM IC50 = 0.170 uM 170.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
IPH 3NX8 3NX8_3 PHENOL C6H6O c1ccc(cc1)O 94.111 ['CHEMBL14060'] ['DB03255'] 2
Mol
Mol
 Oc1ccccc1 [NaN, NaN, NaN] [N, N, N] [1.0, 1.0, 1.0] [1.0, 1.0, 1.0] [0.973, 0.945, 0.867] [0.096, 0.239, 0.186] [0.81, 0.87, 0.82] [0.55, 0.63, 0.61] 0 human cAMP dependent protein kinase in complex with phenol 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 2010-07-13 2.000 https://doi.org/10.1002/cmdc.201100490 Homo sapiens 0.2879 Transferase Crystal Solvent Content, Vs (%): 52.38 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIXNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.876 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [3.0] [1.0] [2.0] [A, X, F] [True] False True True Orthosteric, Allosteric, Allosteric
IPH 6Z44 6Z44_2 PHENOL C6H6O c1ccc(cc1)O 94.111 ['CHEMBL14060'] ['DB03255'] 2
Mol
Mol
 Oc1ccccc1 [NaN] [Y] [1.0] [1.0] [0.944] [0.074] [0.71] [0.54] 0 Crystal structure of the cAMP-dependent protein kinase A in complex with phenol 5 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume\nSoaking: 100Mm pHenol In Buffer Described Above And 30% Mpd 2020-05-22 1.380 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1736 Transferase Crystal Solvent Content, Vs (%): 43.81 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume Soaking: 100Mm pHenol In Buffer Described Above And 30% Mpd, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] False True True Orthosteric
IQB 3VQH 3VQH_3 N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE C20H20BrN3O2S c1cc2cnccc2c(c1)S(=O)(=O)NCCNC\C=C\c3ccc(cc3)Br 446.361 ['CHEMBL104264'] ['DB07995'] 1
Mol
Mol
 O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12 [A, B] [Y, Y] [1.0, 1.0] [0.5, 0.5] [0.943, 0.943] [0.16, 0.16] [1.86, 1.97] [1.97, 1.82] 2 Bromine SAD partially resolves multiple binding modes for PKA inhibitor H-89 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, 5Mm H-89 In Meoh', Vapor Diffusion, Hanging Drop, Temperature 277K 2012-03-23 1.950 https://doi.org/10.1107/S1744309112028655 Homo sapiens 0.23395 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, 5Mm H-89 In Meoh', Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.889 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] 1.95 2012.0 ligand is H-89, luminescence based assay P17612 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 5.92 IC=1.2uM IC50 = 1.200 uM 1200.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
IQP 5LCU 5LCU_3 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE C14H17N3O2S C[C@H]1CNCC[N@]1S(=O)(=O)c2cccc3c2ccnc3 291.369 ['CHEMBL1233654'] ['DB07996'] 1
Mol
Mol
 C[C@H]1CNCCN1S(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.986] [0.068] [0.3] [0.54] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01) 5 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 16% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-06-22 1.579 NaN Cricetulus griseus 0.1915 Transferase Crystal Solvent Content, Vs (%): 54.34 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 16% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
IQU 5M0B 5M0B_3 N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE C11H13N3O2S c1cc2cnccc2c(c1)S(=O)(=O)NCCN 251.305 ['CHEMBL344314'] NaN 2
Mol
Mol
 NCCNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.993] [0.062] [0.29] [0.43] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a short-chained N-(2-aminoethyl)isoquinoline-5-sulfonamide) Fasudil-derivative (Ligand 03) 4 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-10-04 1.506 NaN Cricetulus griseus 0.1594 Transferase Crystal Solvent Content, Vs (%): 53.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
IQU 6YNB 6YNB_3 N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE C11H13N3O2S c1cc2cnccc2c(c1)S(=O)(=O)NCCN 251.305 ['CHEMBL344314'] NaN 2
Mol
Mol
 NCCNS(=O)(=O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.974] [0.11] [0.29] [0.58] 0 Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with short-chain Fasudil-derivative N-(2-aminoethyl)isoquinoline-5-sulfonamide (soaked) 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd 2020-04-13 1.720 https://doi.org/10.1002/cmdc.202000565 Cricetulus griseus 0.2009 Transferase Crystal Solvent Content, Vs (%): 56.21 Matthews Coefficient, Vm (Angstroms**3/Da): 2.81 Crystallization Conditions: 0.24Mm Pka, 30Mm Mbt (Mes/Bis-Tris Buffer pH 6.2-6.9), 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.2 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ISQ 6F14 6F14_3 ISOQUINOLINE C9H7N c1ccc2cnccc2c1 129.159 ['CHEMBL12315'] ['DB04329'] 2
Mol
Mol
 c1ccc2cnccc2c1 [NaN] [N] [1.0] [0.84] [0.926] [0.119] [0.2] [0.29] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline and PKI (5-24) 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 30 Mm Mes-Bis-Tris-Buffer, 1Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mm Mega 8, 10 Mm Isoquinoline In Dmso, 0.07 Mm Pki (5-24) And Methanol 24 % (V/V) 2017-11-21 1.867 NaN Cricetulus griseus 0.2088 Transferase Crystal Solvent Content, Vs (%): 53.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: 30 Mm Mes-Bis-Tris-Buffer, 1Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mm Mega 8, 10 Mm Isoquinoline In Dmso, 0.07 Mm Pki (5-24) And Methanol 24 % (V/V), pH 7.0, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 7.0 NaN MGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 351 0 PKACA 40.839 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ISQ 6YPP 6YPP_3 ISOQUINOLINE C9H7N c1ccc2cnccc2c1 129.159 ['CHEMBL12315'] ['DB04329'] 2
Mol
Mol
 c1ccc2cnccc2c1 [NaN] [Y] [1.0] [1.0] [0.921] [0.119] [0.2] [0.28] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with PKI (5-24). Soaking of aminofasudil and displacing it with the fragment isoquinoline. 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume\nSoaking Of Aminofasudil: In Buffer With 10% Of Ligand In Dmso (50 Mm Stock) And 30% Mpd\nDisplacement With Isoquinoline: In Buffer With 10% Of Ligand In Dmso And 30% Mpd 2020-04-16 1.750 NaN Cricetulus griseus 0.2029 Transferase Crystal Solvent Content, Vs (%): 45.14 Matthews Coefficient, Vm (Angstroms**3/Da): 2.24 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume Soaking Of Aminofasudil: In Buffer With 10% Of Ligand In Dmso (50 Mm Stock) And 30% Mpd Displacement With Isoquinoline: In Buffer With 10% Of Ligand In Dmso And 30% Mpd, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
J0G 6E99 6E99_3 2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide C23H26N4O2 C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3 390.478 NaN NaN 1
Mol
Mol
 COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2NCCN)c1 [NaN] [Y] [1.0] [1.0] [0.89] [0.163] [0.7] [1.03] 0 Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor. 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 5 To 27% Methanol 2018-07-31 1.880 https://doi.org/10.1021/acs.jmedchem.8b01098 Bos taurus 0.23 Transferase Crystal Solvent Content, Vs (%): 59.66 Matthews Coefficient, Vm (Angstroms**3/Da): 3.05 Crystallization Conditions: 5 To 27% Methanol, pH 6.6, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.6 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.838 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 1.88 2018.0 [Nonstandard assay: ATP = 100 uM] ligand is compound 47 P00517 CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA 6.00 IC=1.0uM IC50 = 1.000 uM 1000.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
J0P 6E9L 6E9L_3 N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide C21H18N2O3 c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4 346.379 NaN NaN 1
Mol
Mol
 O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 [NaN] [Y] [1.0] [1.0] [0.951] [0.172] [0.92] [1.17] 0 Crystal structure of Protein Kinase A in complex with the PKI peptide and a pyridinylbenzamide based inhibitor 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 5 To 27% Methanol 2018-08-01 2.800 https://doi.org/10.1021/acs.jmedchem.8b01098 Bos taurus 0.271 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 5 To 27% Methanol, pH 6.6, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.6 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.838 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 2.80 2018.0 [Nonstandard assay: ATP = 100 uM] ligand is compound 12 P00517 CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA 6.04 IC=0.92uM IC50 = 0.920 uM 920.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
J4B 6QJ7 6QJ7_3 ~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide C18H18F2N2O4 CCc1c(c(ccc1C(=O)NNC(=O)[C@H](c2cc(cc(c2)F)F)O)O)C 364.343 NaN NaN 1
Mol
Mol
 CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C [NaN] [Y] [1.0] [1.0] [0.928] [0.088] [0.86] [1.57] 0 Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1) 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 5Mm Mes, 5Mm Bis-Tris-Propane, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.4Mm Pka-Peptide, 1.4Mm Mega-8, 14% Et-Oh As Well Solution 2019-01-23 1.690 NaN Homo sapiens 0.214 Transferase Crystal Solvent Content, Vs (%): 52.09 Matthews Coefficient, Vm (Angstroms**3/Da): 2.57 Crystallization Conditions: 5Mm Mes, 5Mm Bis-Tris-Propane, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.4Mm Pka-Peptide, 1.4Mm Mega-8, 14% Et-Oh As Well Solution, Vapor Diffusion, Hanging Drop, Temperature 293K NaN NaN NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
L15 2UW4 2UW4_3 2-[4-(3-METHYL-1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE C12H15N3 Cc1c(c[nH]n1)c2ccc(cc2)CCN 201.268 ['CHEMBL228224'] ['DB08070'] 1
Mol
Mol
 Cc1n[nH]cc1-c1ccc(CCN)cc1 [NaN] [Y] [1.0] [1.0] [0.913] [0.142] [0.99] [2.34] 0 Structure of PKA-PKB chimera complexed with 2-(4-(5-methyl-1H-pyrazol- 4-yl)-phenyl)-ethylamine 1 2 X-Ray Diffraction NaN; NaN 2007-03-19 2.000 https://doi.org/10.1021/JM070091B Bos taurus 0.274 Transferase Crystal Solvent Content, Vs (%): 46.50 Matthews Coefficient, Vm (Angstroms**3/Da):2.32 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.831 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit YES 2.7.11.11 True [No] 2.00 2007.0 complex PKA-PKB-3, IC50=5.2+/-3.3uM P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 5.28 IC=5.2uM IC50 = 5.200 uM 5200.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
L20 2JDS 2JDS_3 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C24H23N5O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N 397.472 ['CHEMBL379300'] ['DB08073'] 3
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 [NaN] [Y] [1.0] [1.0] [0.884] [0.18] [1.3] [1.67] 0 Structure of cAMP-dependent protein kinase complexed with A-443654 1 2 X-Ray Diffraction NaN; NaN 2007-01-12 2.000 https://doi.org/10.1016/J.JMB.2007.01.004 Bos taurus 0.272 Transferase Crystal Solvent Content, Vs (%): 47.46 Matthews Coefficient, Vm (Angstroms**3/Da): 2.36 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.918 cAMP-Dependent Protein Kinase NaN 2.7.11.11 True [No] 2.00 2007.0 Ki=160pM for PKB-alpha-L20 complex P00517 CAMP-DEPENDENT PROTEIN KINASE 8.20 Ki=6.3nM Ki = 6.300 nM 6.3 nM [A] [1.0] [1.0] [0.0] [A] [False] True True False Orthosteric
L20 2JDV 2JDV_3 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C24H23N5O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N 397.472 ['CHEMBL379300'] ['DB08073'] 3
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 [NaN] [Y] [1.0] [1.0] [0.959] [0.151] [1.29] [1.62] 0 Structure of PKA-PKB chimera complexed with A-443654 1 2 X-Ray Diffraction NaN; NaN 2007-01-12 2.080 https://doi.org/10.1016/J.JMB.2007.01.004 Bos taurus 0.276 Transferase Crystal Solvent Content, Vs (%): 48.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.39 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.831 cAMP-Dependent Protein Kinase YES 2.7.11.11 True [No] 2.08 2007.0 PKA-PKB-2, Ki=160pM for PKB-alpha-L20 complex P00517 CAMP-DEPENDENT PROTEIN KINASE 8.20 Ki=6.3nM Ki = 6.300 nM 6.3 nM [A] [1.0] [1.0] [0.0] [A] [False] True True False Orthosteric
L20 2UZU 2UZU_3 (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C24H23N5O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N 397.472 ['CHEMBL379300'] ['DB08073'] 3
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [1.88] [2.66] 0 PKA structures of indazole-pyridine series of AKT inhibitors 1 2 X-Ray Diffraction NaN; NaN 2007-05-01 2.400 https://doi.org/10.1021/JM0701019 Bos taurus 0.3707 Transferase Crystal Solvent Content, Vs (%): 53.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: Null NaN NaN co-crystallized VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 336 0 NaN 39.216 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True False Orthosteric
L9L 3L9L 3L9L_3 5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one C21H19F3N4OS c1cc(ccc1C[C@@H](CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F 432.462 ['CHEMBL1081831'] NaN 1
Mol
Mol
 N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.951, 0.953] [0.087, 0.091] [2.66, 2.63] [2.68, 3.03] 0 Crystal structure of pka with compound 36 2 4 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K 2010-01-05 2.000 https://doi.org/10.1016/j.bmcl.2010.01.067 Homo sapiens 0.262 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 46.18 Matthews Coefficient, Vm (Angstroms**3/Da): 2.29 Crystallization Conditions: 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 8.0 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] 2.00 2011.0 compound 36; IC50=167+/-50nM P17612 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 6.78 IC=167nM IC50 = 167.000 nM 167.0 nM [A, B] [1.0, 1.0] [1.0, 1.0] [0.0, 0.0] [A, A] [False, False] True True True Orthosteric; Orthosteric
L9M 3L9M 3L9M_3 (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine C20H22N6S Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N 378.494 NaN NaN 1
Mol
Mol
 Cc1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]nc(C)c4c3)s2)cc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.824, 0.822] [0.165, 0.167] [3.32, 3.09] [2.41, 2.65] 0 Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18 2 4 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K 2010-01-05 1.900 https://doi.org/10.1016/j.bmcl.2010.01.067 Homo sapiens 0.27 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 46.81 Matthews Coefficient, Vm (Angstroms**3/Da): 2.31 Crystallization Conditions: 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 8.0 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 3 PKACA 40.800 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha V123A, L173M, Q181K 2.7.11.11 True [No, No] 1.90 2011.0 mutation V123A, L173M, Q181K; X-ray(PKAB3 mutation), binding assay(PKA WT); compound 18; IC50= 50+/- 8.7nM P17612 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 7.30 IC=50nM IC50 = 50.000 nM 50.0 nM [A, B] [1.0, 1.0] [1.0, 1.0] [0.0, 0.0] [A, A] [False, False] True True True Orthosteric; Orthosteric
L9N 3L9N 3L9N_3 (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine C19H20N6S Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N 364.467 NaN NaN 1
Mol
Mol
 Cc1ccc(C[C@H](N)CNc2nnc(-c3ccc4[nH]ncc4c3)s2)cc1 [NaN] [Y] [1.0] [1.0] [0.874] [0.164] [3.04] [2.01] 0 crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 1.0 M Licl, \n20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K 2010-01-05 2.000 https://doi.org/10.1016/j.bmcl.2010.01.067 Homo sapiens 0.257 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 55.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.77 Crystallization Conditions: 1.0 M Licl, 20-30% Peg6K, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 8.0 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 3 PKACA 40.800 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha V123A, L173M, Q181K 2.7.11.11 True [No] 2.00 2011.0 mutation V123A, L173M, Q181K; X-ray(PKAB3 mutation), binding assay(PKA WT); compound 27; IC50= 8.6+/-0.8nM P17612 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 8.07 IC=8.6nM IC50 = 8.600 nM 8.6 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
LL1 3DNE 3DNE_3 3-pyridin-4-yl-1H-indazole C12H9N3 c1ccc2c(c1)c(n[nH]2)c3ccncc3 195.22 ['CHEMBL1234032'] ['DB08113'] 1
Mol
Mol
 c1ccc2c(-c3ccncc3)n[nH]c2c1 [NaN] [Y] [1.0] [1.0] [0.964] [0.093] [2.83] [2.18] 0 cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 15% Methanol, 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K 2008-07-02 2.000 https://doi.org/10.1002/anie.200801792 Bos taurus 0.23037 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 15% Methanol, 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.4 soaked GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 NaN 40.707 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 2.00 2009.0 ligand A P00517 CAMP-DEPENDENT PROTEIN KINASE 5.22 Ki=6uM Ki = 6.000 uM 6000.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
LL2 3DND 3DND_3 5-benzyl-1,3-thiazol-2-amine C10H10N2S c1ccc(cc1)Cc2cnc(s2)N 190.265 ['CHEMBL1234033'] ['DB08114'] 1
Mol
Mol
 Nc1ncc(Cc2ccccc2)s1 [NaN] [Y] [1.0] [1.0] [0.812] [0.222] [2.1] [2.2] 0 cAMP-dependent protein kinase PKA catalytic subunit with PKI-5-24 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.5, 15% Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K 2008-07-02 2.260 https://doi.org/10.1002/anie.200801792 Bos taurus 0.25324 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.50 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 75Mm Licl, 30Mm Mesbistris, 1Mm Dtt, 0.2Mm Edta, pH 6.5, 15% Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.5 soaked GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 NaN 40.707 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 2.26 2009.0 ligand B P00517 CAMP-DEPENDENT PROTEIN KINASE 4.80 Ki=16uM Ki = 16.000 uM 16000.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
LQ2 6SOX 6SOX_2 4-aminocarbonylbenzoic acid C8H7NO3 c1cc(ccc1C(=O)N)C(=O)O 165.146 ['CHEMBL335258'] NaN 1
Mol
Mol
 NC(=O)c1ccc(C(=O)O)cc1 [NaN] [Y] [1.0] [1.0] [0.893] [0.127] [0.42] [0.28] 0 Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-carbamoylbenzoic acid 5 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2019-08-30 1.380 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1676 Transferase Crystal Solvent Content, Vs (%): 44.08 Matthews Coefficient, Vm (Angstroms**3/Da): 2.20 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
LR5 6SPS 6SPS_4 4-(trifluoromethyl)benzamide C8H6F3NO c1cc(ccc1C(=O)N)C(F)(F)F 189.135 ['CHEMBL4065573'] NaN 1
Mol
Mol
 NC(=O)c1ccc(C(F)(F)F)cc1 [NaN] [Y] [1.0] [1.0] [0.954] [0.069] [0.16] [0.46] 0 Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide 3 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2019-09-02 1.650 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.2225 Transferase Crystal Solvent Content, Vs (%): 43.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
LR8 6SPY 6SPY_2 6-morpholin-4-ylpyridine-3-carboxamide C10H13N3O2 c1cc(ncc1C(=O)N)N2CCOCC2 207.229 ['CHEMBL1720183'] NaN 1
Mol
Mol
 NC(=O)c1ccc(N2CCOCC2)nc1 [NaN] [Y] [1.0] [1.0] [0.937] [0.087] [0.39] [0.5] 0 Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 6-(morpholin-4-yl)pyridine-3-carboxamide 3 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2019-09-03 1.600 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1821 Transferase Crystal Solvent Content, Vs (%): 43.67 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
LRT 6SQ1 6SQ1_3 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine C14H18N4O2S c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 306.383 ['CHEMBL1667963'] NaN 3
Mol
Mol
 Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 [A, B] [Y, Y] [1.0, 1.0] [0.48, 0.52] [0.981, 0.981] [0.085, 0.085] [0.16, 0.18] [0.65, 0.51] 2 Crystal structure of cAMP-dependent Protein Kinase A (CHO PKA) in complex with Aminofasudil 5 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2019-09-03 1.490 NaN Cricetulus griseus 0.1772 Transferase Crystal Solvent Content, Vs (%): 44.36 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
LRT 6Y2U 6Y2U_3 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine C14H18N4O2S c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 306.383 ['CHEMBL1667963'] NaN 3
Mol
Mol
 Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 [A, B] [Y, Y] [1.0, 1.0] [0.5, 0.5] [0.953, 0.953] [0.11, 0.11] [0.18, 0.17] [0.46, 0.38] 2 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with aminofasudil and PKI (5-24) 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega8, 5 Mm Aminofasudil (In Dmso), 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-02-17 1.930 NaN Cricetulus griseus 0.2215 Transferase Crystal Solvent Content, Vs (%): 52.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega8, 5 Mm Aminofasudil (In Dmso), 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
LRT 6YNT 6YNT_5 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine C14H18N4O2S c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3 306.383 ['CHEMBL1667963'] NaN 3
Mol
Mol
 Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12 [NaN] [Y] [1.0] [0.739] [0.854] [0.175] [0.37] [0.73] 0 Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) 6 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.2 Mm Pka , 100 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9), 1 Mm Dtt, 0.1 Mm Edta, 75 Mm Licl, 0.2 Mm Mega8, 0.5 Mm Pki, 16-23% (V/V) Methanol. Soaking In Buffer With 10% (V/V) Of Aminofasudil (50Mm Stock) In Dmso And 30% (V/V) Mpd 2020-04-14 1.520 https://doi.org/10.1002/cmdc.202000565 Cricetulus griseus 0.1914 Transferase Crystal Solvent Content, Vs (%): 53.49 Matthews Coefficient, Vm (Angstroms**3/Da): 2.64 Crystallization Conditions: 0.2 Mm Pka , 100 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9), 1 Mm Dtt, 0.1 Mm Edta, 75 Mm Licl, 0.2 Mm Mega8, 0.5 Mm Pki, 16-23% (V/V) Methanol. Soaking In Buffer With 10% (V/ V) Of Aminofasudil (50Mm Stock) In Dmso And 30% (V/V) Mpd, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M01 2VNW 2VNW_3 1-[1-(9H-purin-6-yl)piperidin-4-yl]methanamine C11H16N6 c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)CN 232.285 ['CHEMBL259356'] NaN 1
Mol
Mol
 NCC1CCN(c2ncnc3[nH]cnc23)CC1 [NaN] [Y] [1.0] [1.0] [0.958] [0.113] [1.2] [1.02] 0 Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)methanamine 1 2 X-Ray Diffraction NaN; NaN 2008-02-08 2.090 https://doi.org/10.1021/JM701437D Bos taurus 0.247 Transferase Crystal Solvent Content, Vs (%): 46.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.31 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.911 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit YES 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M02 2VNY 2VNY_3 1-(9H-purin-6-yl)piperidin-4-amine C10H14N6 c1[nH]c2c(n1)c(ncn2)N3CCC(CC3)N 218.258 ['CHEMBL261260'] NaN 1
Mol
Mol
 NC1CCN(c2ncnc3[nH]cnc23)CC1 [NaN] [Y] [1.0] [1.0] [0.926] [0.108] [1.2] [1.21] 0 Structure of PKA-PKB chimera complexed with (1-(9H-Purin-6-yl) piperidin-4-yl)amine 1 2 X-Ray Diffraction NaN; NaN 2008-02-08 1.960 https://doi.org/10.1021/JM701437D Bos taurus 0.292 Transferase Crystal Solvent Content, Vs (%): 46.20 Matthews Coefficient, Vm (Angstroms**3/Da): 2.30 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.911 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit YES 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M03 2VO0 2VO0_6 1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine C18H20ClN5 c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl 341.838 ['CHEMBL406863'] ['DB08148'] 1
Mol
Mol
 NCC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.941, 0.978] [0.108, 0.084] [0.89, 0.83] [0.85, 0.97] 0 Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine 6 2 X-Ray Diffraction NaN; NaN 2008-02-08 1.940 https://doi.org/10.1021/JM701437D Bos taurus 0.216 Transferase Crystal Solvent Content, Vs (%): 51.22 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.911 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunitprote YES 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
M04 2VO3 2VO3_4 1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine C19H22ClN5 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl 355.864 ['CHEMBL260000'] ['DB08149'] 1
Mol
Mol
 NCC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 [NaN] [Y] [1.0] [1.0] [0.958] [0.129] [0.89] [0.94] 0 Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine 2 2 X-Ray Diffraction NaN; NaN 2008-02-08 1.980 https://doi.org/10.1021/JM701437D Bos taurus 0.246 Transferase Crystal Solvent Content, Vs (%): 47.18 Matthews Coefficient, Vm (Angstroms**3/Da): 2.35 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.911 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit YES 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M05 2VO6 2VO6_4 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium C18H21ClN5 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl 342.846 NaN ['DB08150'] 2
Mol
Mol
 NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 [NaN] [Y] [1.0] [1.0] [0.968] [0.115] [0.9] [0.89] 0 Structure of PKA-PKB chimera complexed with 4-(4-Chlorobenzyl)-1-(7H- pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-ylamine 2 2 X-Ray Diffraction NaN; NaN 2008-02-08 1.970 https://doi.org/10.1021/JM701437D Bos taurus 0.229 Transferase Crystal Solvent Content, Vs (%): 45.17 Matthews Coefficient, Vm (Angstroms**3/Da): 2.26 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.911 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit YES 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [True] False True True Orthosteric
M05 2VO7 2VO7_3 4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium C18H21ClN5 c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl 342.846 NaN ['DB08150'] 2
Mol
Mol
 NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.669, 0.9] [0.259, 0.126] [0.79, 1.05] [1.09, 0.89] 0 Structure of PKA complexed with 4-(4-Chlorobenzyl)-1-(7H-pyrrolo(2,3- d)pyrimidin-4-yl)piperidin-4-ylamine 2 2 X-Ray Diffraction NaN; NaN 2008-02-08 1.980 https://doi.org/10.1021/JM701437D Bos taurus 0.241 Transferase Crystal Solvent Content, Vs (%): 46.89 Matthews Coefficient, Vm (Angstroms**3/Da): 2.33 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.838 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit NaN 2.7.11.11 True [No, No] 1.98 2008.0 IC50=168+/-36nM P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 6.77 IC=168nM IC50 = 168.000 nM 168.0 nM [A] [2.0] [1.0] [1.0] [X, A] [True] False True True Allosteric, Orthosteric
M77 2GNI 2GNI_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.966] [0.136] [1.44] [1.87] 0 PKA fivefold mutant model of Rho-kinase with inhibitor Fasudil (HA1077) 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Methanol, Licl, Mesbistris, Edta, Dtt, Mega8, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K 2006-04-10 2.270 https://doi.org/10.1074/jbc.M512374200 Bos taurus 0.26817 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 52.02 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: Methanol, Licl, Mesbistris, Edta, Dtt, Mega8, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYMPGGDMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 8 PKACA 40.775 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit L49I, V123M, E127D, Q181K, T183A 2.7.11.11 True [No] 2.27 2006.0 NaN P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 5.64 IC=2.28uM IC50 = 2.280 uM 2280.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M77 5LCP 5LCP_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.985] [0.08] [0.27] [0.65] 0 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77) 7 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Drop:\n10 Mg/Ml Pka (0.240 Mm)\n30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9)\n1 Mm Dtt\n0.1 Mm Edta\n75 Mm Licl\n0.03 Mm Mega 8\n0.07Mm Pki (Sigma: P7739)\n1.2 Mm Ligand Solved In Dmso (50 Mm Stock)\n\nReservoir: 18% Methanol\n\n0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume 2016-06-22 1.433 NaN Cricetulus griseus 0.1659 Transferase Crystal Solvent Content, Vs (%): 54.12 Matthews Coefficient, Vm (Angstroms**3/Da): 2.15 Crystallization Conditions: Drop: 10 Mg/Ml Pka (0.240 Mm) 30 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9) 1 Mm Dtt 0.1 Mm Edta 75 Mm Licl 0.03 Mm Mega 8 0.07Mm Pki (Sigma: P7739) 1.2 Mm Ligand Solved In Dmso (50 Mm Stock) Reservoir: 18% Methanol 0.003 Ml Drop Volume, 0.4 Ml Reservoir Volume, Vapor Diffusion, Hanging Drop, Temperature 277.15K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M77 5NW8 5NW8_4 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.969] [0.125] [0.28] [0.51] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and Fasudil 3 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 16 % V/V Methanol/Water In Reservoir 2017-05-05 2.086 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2118 Transferase Crystal Solvent Content, Vs (%): 51.96 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 16 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 351 0 PKACA 40.999 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M77 5O0E 5O0E_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.995] [0.082] [0.25] [0.51] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and Fasudil 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 20 % V/V Methanol/Water In Reservoir 2017-05-16 1.500 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.1699 Transferase Crystal Solvent Content, Vs (%): 56.82 Matthews Coefficient, Vm (Angstroms**3/Da): 2.85 Crystallization Conditions: 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 20 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M77 5OK3 5OK3_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.982] [0.074] [0.23] [0.47] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp241 and Fasudil 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride,1 Mm Dtt, 0.1 Mm Sodium Edta, 0,25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 20 % V/V Methanol/Water In Reservoir 2017-07-25 1.588 https://doi.org/10.1002/cmdc.201800779 Cricetulus griseus 0.1716 Transferase Crystal Solvent Content, Vs (%): 57.64 Matthews Coefficient, Vm (Angstroms**3/Da): 2.90 Crystallization Conditions: 5 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride,1 Mm Dtt, 0.1 Mm Sodium Edta, 0,25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil X Hcl, 20 % V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M77 6EM2 6EM2_2 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [0.85] [0.962] [0.082] [0.51] [0.65] 0 Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with Fasudil 2 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 23% V/V Methanol/Water In Reservoir 2017-10-01 1.300 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.1525 Transferase Crystal Solvent Content, Vs (%): 47.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.36 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 23% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M77 6ERW 6ERW_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.959] [0.099] [0.24] [0.41] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and Fasudil 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 20% V/V Methanol/Water In Reservoir 2017-10-19 1.890 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2292 Transferase Crystal Solvent Content, Vs (%): 57.25 Matthews Coefficient, Vm (Angstroms**3/Da): 2.88 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 20% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M77 6I2A 6I2A_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.975] [0.082] [0.34] [0.71] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp153 and Fasudil 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 23% V/V Methanol/Water In Reservoir 2018-11-01 1.750 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2068 Transferase Crystal Solvent Content, Vs (%): 58.15 Matthews Coefficient, Vm (Angstroms**3/Da): 2.94 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 23% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K NaN 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M77 6I2C 6I2C_3 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [NaN] [Y] [1.0] [1.0] [0.959] [0.122] [0.42] [0.64] 0 Crystal Structure of the Protein-Kinase A catalytic subunit from Cricetulus Griseus in complex with compounds RKp182 and Fasudil 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 16% V/V Methanol/Water In Reservoir 2018-11-01 1.820 https://doi.org/10.1021/acsomega.8b02364 Cricetulus griseus 0.2211 Transferase Crystal Solvent Content, Vs (%): 51.74 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 100 Mm Mes-Bis-Tris, 75 Mm Lithium Chloride, 1 Mm Dtt, 0.1 Mm Sodium Edta, 0.25 Mm Mega 8, 0.7 Mm Peptidic Ligand, 5 Mm Fasudil, 16% V/V Methanol/Water In Reservoir, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277.15K RIP B 101 6.9 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
M77 6YNA 6YNA_4 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE C14H17N3O2S c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3 291.369 ['CHEMBL38380'] ['DB08162'] 10
Mol
Mol
 O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 [A] [Y] [1.0] [0.76] [0.947] [0.1] [0.28] [0.66] 1 Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.24Mm Pka, 30Mm Mes-Bis-Tris-Buffer pH 6.2-6.9, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd 2020-04-13 1.470 https://doi.org/10.1002/cmdc.202000565 Cricetulus griseus 0.189 Transferase Crystal Solvent Content, Vs (%): 56.10 Matthews Coefficient, Vm (Angstroms**3/Da): 2.80 Crystallization Conditions: 0.24Mm Pka, 30Mm Mes-Bis-Tris-Buffer pH 6.2-6.9, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega 8, 0.7Mm Pki, 16%(V/V) Methanol; Soaking In Buffer Described With 0.12Mm Ligand Solved In Dmso And 30%(V/V) Mpd, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.2 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
NCA 5N3H 5N3H_2 NICOTINAMIDE C6H6N2O c1cc(cnc1)C(=O)N 122.125 ['CHEMBL1140'] ['DB02701'] 1
Mol
Mol
 NC(=O)c1cccnc1 [NaN] [N] [1.0] [1.0] [0.915] [0.098] [0.23] [0.35] 0 cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule pyridine-3-carboxamide 4 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; Mes-Bis-Tris\nMega8-Solution\nDtt\nEdta\nLicl\nMethanol 2017-02-08 1.360 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1742 Transferase Crystal Solvent Content, Vs (%): 45.00 Matthews Coefficient, Vm (Angstroms**3/Da): 2.22 Crystallization Conditions: Mes-Bis-Tris Mega8-Solution Dtt Edta Licl Methanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
NPO 6Z08 6Z08_2 P-NITROPHENOL C6H5NO3 c1cc(ccc1[N+](=O)[O-])O 139.109 ['CHEMBL14130'] ['DB04417'] 1
Mol
Mol
 O=[N+]([O-])c1ccc(O)cc1 [NaN] [Y] [1.0] [0.95] [0.923] [0.103] [0.23] [0.48] 0 Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-Nitrophenol 1 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume\nSoaking Of 4-Nitrophenol (10% (V/V) In Dmso) In Buffer (60% (V/V)) And Mpd (30% (V/V)). 2020-05-08 1.490 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1853 Transferase Crystal Solvent Content, Vs (%): 43.61 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume Soaking Of 4-Nitrophenol (10% (V/V) In Dmso) In Buffer (60% (V/V)) And Mpd (30% (V/V))., pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
NTN 6ZN0 6ZN0_4 ISONICOTINAMIDINE C6H7N3 c1cnccc1C(=N)N 121.14 NaN NaN 1
Mol
Mol
 N=C(N)c1ccncc1 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.922, 0.828] [0.094, 0.2] [1.03, 0.12] [0.7, 0.22] 0 Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine 5 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-07-06 1.590 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1861 Transferase Crystal Solvent Content, Vs (%): 43.84 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
NU3 4C35 4C35_3 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide C14H11N3O2 c1cc(c2c(c1)[nH]c(n2)c3ccc(cc3)O)C(=O)N 253.256 ['CHEMBL131719'] NaN 1
Mol
Mol
 NC(=O)c1cccc2[nH]c(-c3ccc(O)cc3)nc12 [NaN] [Y] [1.0] [1.0] [0.984] [0.096] [0.85] [0.81] 0 PKA-S6K1 Chimera with compound 1 (NU1085) bound 2 2 X-Ray Diffraction NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol 2013-08-21 2.190 https://doi.org/10.18632/oncotarget.1255 Bos taurus 0.2401 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 51.20 Matthews Coefficient, Vm (Angstroms**3/Da): 2.50 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 NaN 6.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 5 NaN 41.029 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha YES 2.7.11.11 True [No] 2.19 2013.0 IC50 = 0.56 +/- 0.05 uM (AlphaScreen kinase assay) P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 6.25 IC=0.56uM IC50 = 0.560 uM 560.0 nM [A] [1.0] [1.0] [0.0] [A+B] [False] True True True Orthosteric
NVV 4UJ2 4UJ2_3 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C19H16IN3O2 c1cc(cc(c1)I)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O 445.254 NaN NaN 1
Mol
Mol
 O=C(c1cccc(I)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [0.96] [0.96] [0.097] [2.3] [1.84] 0 Protein Kinase A in complex with an Inhibitor 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K 2015-04-07 2.019 https://doi.org/10.1002/CHEM.201503552 Homo sapiens 0.2092 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 50.15 Matthews Coefficient, Vm (Angstroms**3/Da): 2.47 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 2.02 2016.0 compound 1e P17612 CAMP-DEPENDENT PROTEIN KINASE 7.10 Ki=80nM Ki = 80.000 nM 80.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
NVX 4UJ1 4UJ1_3 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C19H16ClN3O2 c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O 353.802 NaN NaN 2
Mol
Mol
 O=C(c1cccc(Cl)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [0.9772] [0.923] [0.108] [2.8] [2.85] 0 Protein Kinase A in complex with an Inhibitor 2 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K 2015-04-07 1.768 https://doi.org/10.1002/CHEM.201503552 Homo sapiens 0.2014 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 51.81 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 1.77 2016.0 compound 1c P17612 CAMP-DEPENDENT PROTEIN KINASE 6.52 Ki=300nM Ki = 300.000 nM 300.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
NVX 4Z84 4Z84_3 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C19H16ClN3O2 c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O 353.802 NaN NaN 2
Mol
Mol
 O=C(c1cccc(Cl)c1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [0.9729] [0.84] [0.132] [0.35] [0.8] 0 PKAB3 in complex with pyrrolidine inhibitor 34a 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; The Droplets, Containing 16 Mg/Ml Protein 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 0.8 Mm Pki Peptide And 1Mm Of The Pyrrolidine Inhibitor 34A, Were Equilibrated Against 12-26 % (V/V) Methanol. 2015-04-08 1.554 https://doi.org/10.1002/chem.201503552 Bos taurus 0.2343 Transferase Crystal Solvent Content, Vs (%): 46.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.31 Crystallization Conditions: The Droplets, Containing 16 Mg/Ml Protein 25 Mm Bis-Tris-Hcl, pH 7.0, 150 Mm Kcl, 1.5Mm Octanoyl-N- Methylglucamide, 0.8 Mm Pki Peptide And 1Mm Of The Pyrrolidine Inhibitor 34A, Were Equilibrated Against 12-26 % (V/V) Methanol., Vapor Diffusion, Hanging Drop, Temperature 277K NaN 7.0 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 3 PKACA 40.829 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha V123A, L173M, Q181K 2.7.11.11 True [No] 1.55 2015.0 ligand is (+)-1c P00517 CAMP-DEPENDENT PROTEIN KINASE 5.82 Ki=1500nM Ki = 1500.000 nM 1500.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
O72 6Y2O 6Y2O_4 1,7-naphthyridin-8-amine C8H7N3 c1cc2ccnc(c2nc1)N 145.161 NaN NaN 2
Mol
Mol
 Nc1nccc2cccnc12 [NaN] [Y] [1.0] [1.0] [0.957] [0.127] [0.14] [0.78] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) 6 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega8, 14 Mm 1,7-Naphthyridin-8-Amine, 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 1.0 Ml Reservoir Volume 2020-02-17 2.010 NaN Cricetulus griseus 0.2539 Transferase Crystal Solvent Content, Vs (%): 56.66 Matthews Coefficient, Vm (Angstroms**3/Da): 2.84 Crystallization Conditions: 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mega8, 14 Mm 1,7-Naphthyridin-8-Amine, 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 1.0 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
O72 6YNR 6YNR_5 1,7-naphthyridin-8-amine C8H7N3 c1cc2ccnc(c2nc1)N 145.161 NaN NaN 2
Mol
Mol
 Nc1nccc2cccnc12 [NaN] [Y] [1.0] [1.0] [0.953] [0.086] [0.23] [0.9] 0 Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) and PKI (5-24) 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 0.2 Mm Pka, 100 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9), 1 Mm Dtt, 0.1 Mm Edta, 75 Mm Licl, 0.2 Mm Mega8, 0.5 Mm Pki And 18-23% (V/V) Methanol. Soaking In Buffer Described Above With 10% (V/V) 1,7-Naphthydrin-8-Amine In Dmso (1M Stock) And 30% (V/V) Mpd 2020-04-14 1.900 https://doi.org/10.1002/cmdc.202000565 Cricetulus griseus 0.2207 Transferase Crystal Solvent Content, Vs (%): 53.26 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: 0.2 Mm Pka, 100 Mm Mbt (Mes/Bis-Tris Puffer pH 6.9), 1 Mm Dtt, 0.1 Mm Edta, 75 Mm Licl, 0.2 Mm Mega8, 0.5 Mm Pki And 18-23% (V/V) Methanol. Soaking In Buffer Described Above With 10% (V/V) 1,7-Naphthydrin-8-Amine In Dmso (1M Stock) And 30% (V/V) Mpd, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
OGB 6Y89 6Y89_3 methyl isoquinoline-5-carboxylate C11H9NO2 COC(=O)c1cccc2c1ccnc2 187.195 NaN NaN 1
Mol
Mol
 COC(=O)c1cccc2cnccc12 [A, B] [Y, Y] [1.0, 1.0] [0.466, 0.534] [0.965, 0.965] [0.081, 0.081] [0.25, 0.25] [0.37, 0.39] 2 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24) 6 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 15 Mm Methyl 5-Isoquinolinecarboxylate, 0.5 Mm Pki (5-24) And 18-23 % Methanol (V/V)0.004 Ml Drop Volume, 1.0 Ml Reservoir Volume 2020-03-04 1.560 NaN Cricetulus griseus 0.1916 Transferase Crystal Solvent Content, Vs (%): 54.91 Matthews Coefficient, Vm (Angstroms**3/Da): 2.73 Crystallization Conditions: 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 15 Mm Methyl 5-Isoquinolinecarboxylate, 0.5 Mm Pki (5-24) And 18- 23 % Methanol (V/V)0.004 Ml Drop Volume, 1.0 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.034 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
P4Q 6YOU 6YOU_2 pyrido[3,2-d]pyrimidin-4-amine C7H6N4 c1cc2c(c(ncn2)N)nc1 146.149 NaN NaN 1
Mol
Mol
 Nc1ncnc2cccnc12 [NaN] [Y] [1.0] [1.0] [0.928] [0.103] [0.35] [0.59] 0 Crystal structure of the cAMP-dependent protein kinase A in complex with Pyrido[3,2-d]pyrimidin-4-amine (soaked) 1 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-04-15 1.730 NaN Cricetulus griseus 0.2164 Transferase Crystal Solvent Content, Vs (%): 44.13 Matthews Coefficient, Vm (Angstroms**3/Da): 2.20 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
P4W 6YOT 6YOT_3 ~{N},~{N}-dimethylisoquinoline-5-sulfonamide C11H12N2O2S CN(C)S(=O)(=O)c1cccc2c1ccnc2 236.29 NaN NaN 1
Mol
Mol
 CN(C)S(=O)(=O)c1cccc2cnccc12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 0.686] [0.984, 0.842] [0.076, 0.19] [0.19, 0.23] [0.32, 0.37] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with N,N-dimethylisoquinoline-5-sulfonamide and PKI (5-24) 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki, 15 Mm N,N-Dimethylisoquinoline-5-Sulfonamide In Dmso And 18-23 % Methanol (V/V) 0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-04-15 1.960 NaN Cricetulus griseus 0.2133 Transferase Crystal Solvent Content, Vs (%): 55.29 Matthews Coefficient, Vm (Angstroms**3/Da): 2.75 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki, 15 Mm N,N-Dimethylisoquinoline-5- Sulfonamide In Dmso And 18-23 % Methanol (V/V) 0.004 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
P72 6YPS 6YPS_3 4-oxidanylbenzenecarboximidamide C7H8N2O [H]/N=C(\c1ccc(cc1)O)/N 136.151 ['CHEMBL363685'] NaN 1
Mol
Mol
 [H]/N=C(/N)c1ccc(O)cc1 [NaN] [Y] [1.0] [0.843] [0.825] [0.173] [1.01] [1.28] 0 Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine 2 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0,2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-04-16 1.350 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.157 Transferase Crystal Solvent Content, Vs (%): 43.88 Matthews Coefficient, Vm (Angstroms**3/Da): 2.19 Crystallization Conditions: 0,2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.194 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
PTV 4IJ9 4IJ9_3 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone C13H10N4OS2 c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3 302.375 NaN NaN 1
Mol
Mol
 O=C(CSc1n[nH]c(-c2ccncc2)n1)c1cccs1 [NaN] [Y] [1.0] [1.0] [0.98] [0.12] [2.21] [2.56] 0 Bovine PKA C-alpha in complex with 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Licl, Mesbistris, Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 278K 2012-12-21 2.550 https://doi.org/10.1021/ja4007468 Bos taurus 0.2475 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.37 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: Licl, Mesbistris, Methanol, pH 6.4, Vapor Diffusion, Hanging Drop, Temperature 278K NaN 6.4 soaked GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 0 PKACA 40.706 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
PZX 4IE9 4IE9_3 pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate C11H11N3O2 Cc1cc(n[nH]1)C(=O)OCc2cccnc2 217.224 NaN NaN 1
Mol
Mol
 Cc1cc(C(=O)OCc2cccnc2)n[nH]1 [NaN] [Y] [1.0] [1.0] [0.921] [0.106] [2.52] [2.16] 0 Bovine PKA C-alpha in complex with 3-pyridylmethyl-5-methyl-1H-pyrazole-3-carboxylate 2 2 X-Ray Diffraction Vapor Diffusion; pH 6.4, Vapor Diffusion, Temperature 278K 2012-12-13 1.920 https://doi.org/10.1021/ja4007468 Bos taurus 0.2319 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: pH 6.4, Vapor Diffusion, Temperature 278K NaN 6.4 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.838 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
QNI 3ZO3 3ZO3_3 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE C14H20N6 c1[nH]c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4 272.349 ['CHEMBL2420913'] NaN 1
Mol
Mol
 c1nc(N2CCCC3(CCNCC3)C2)c2nc[nH]c2n1 [NaN] [Y] [1.0] [1.0] [0.982] [0.09] [1.88] [0.95] 0 The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors 12 2 X-Ray Diffraction NaN; 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius 2013-02-20 2.100 https://doi.org/10.1016/j.bmc.2013.07.021 Bos taurus 0.2105 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 54.87 Matthews Coefficient, Vm (Angstroms**3/Da): 2.72 Crystallization Conditions: 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius, Temperature 277K NaN 6.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.918 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
QWI 3ZO4 3ZO4_4 6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE C20H24N6 c1ccc(cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4 348.445 NaN NaN 1
Mol
Mol
 c1ccc([C@@H]2CCNC3(CCN(c4ncnc5[nH]cnc45)CC3)C2)cc1 [NaN] [Y] [1.0] [1.0] [0.933] [0.086] [0.96] [1.21] 0 The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors 4 2 X-Ray Diffraction NaN; 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degrees Celsius 2013-02-20 1.650 https://doi.org/10.1016/j.bmc.2013.07.021 Bos taurus 0.1949 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 54.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.73 Crystallization Conditions: 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degrees Celsius, Temperature 277K NaN 6.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.838 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 1.65 2013.0 ligand is compound 41 P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 6.83 IC=149nM IC50 = 149.000 nM 149.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
RKD 4AXA 4AXA_3 (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium C17H17ClN3O c1cc(ccc1c2c[nH]nc2)[C@@](C[NH3+])(c3ccc(cc3)Cl)O 314.789 NaN NaN 1
Mol
Mol
 NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 [NaN] [Y] [1.0] [0.87] [0.947] [0.138] [0.43] [0.5] 0 Structure of PKA-PKB chimera complexed with (1S)-2-amino-1-(4- chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethan-1-ol 1 2 X-Ray Diffraction NaN; pH 6.5 2012-06-12 1.900 https://doi.org/10.1158/1078-0432.CCR-11-3313 Bos taurus 0.25584 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.65 Matthews Coefficient, Vm (Angstroms**3/Da): 2.54 Crystallization Conditions: Null NaN NaN soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 4 NaN 40.831 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha YES 2.7.11.11 True [No] 1.90 2012.0 ligand is AT13148 P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 8.00 IC<10nM IC50 < 10.000 nM 10.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
S3N 4UJ9 4UJ9_3 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one C20H16F3N3O2 c1cc(ccc1C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O)C(F)(F)F 387.355 NaN NaN 1
Mol
Mol
 O=C(c1ccc(C(F)(F)F)cc1)[C@H]1CNC[C@@H]1c1ccc2c(=O)[nH]cnc2c1 [NaN] [Y] [1.0] [1.0] [0.957] [0.086] [2.25] [2.14] 0 Protein Kinase A in complex with an Inhibitor 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K 2015-04-09 1.870 https://doi.org/10.1002/CHEM.201503552 Homo sapiens 0.2065 Transferase Crystal Solvent Content, Vs (%): 51.79 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 10Mg/Ml Protein, 25Mm Bistris/Mes pH6.9, 50Mm Kcl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm Protein Kinase Inhibitor Peptide, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 1.87 2016.0 compound 1l P17612 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 8.70 Ki=2nM Ki = 2.000 nM 2.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
S69 3POO 3POO_3 N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide C17H18N2O4 Cc1cc(cc(c1/C=N/NC(=O)Cc2cccc(c2)OC)O)O 314.336 NaN NaN 1
Mol
Mol
 COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1 [NaN] [Y] [1.0] [1.0] [0.954] [0.11] [3.23] [1.45] 0 human cAMP-dependent protein kinase in complex with an inhibitor 2 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Ml Dtt, 0.1Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K, Temperature 289K 2010-11-23 1.600 NaN Homo sapiens 0.2122 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.35 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: 5Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Ml Dtt, 0.1Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K, Temperature 289K NaN 6.9 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
S95 7AXV 7AXV_3 isoquinoline-5-sulfonic acid C9H7NO3S c1cc2cnccc2c(c1)S(=O)(=O)O 209.222 NaN NaN 1
Mol
Mol
 O=S(=O)(O)c1cccc2cnccc12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.958, 0.847] [0.105, 0.179] [NaN, NaN] [NaN, NaN] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) 3 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of 5-Isoquinolinesulfonic Acid (Solved In Dmso, 100Mm) And 20% (V/V) Meoh 2020-11-10 1.790 NaN Cricetulus griseus 0.2314 Transferase Crystal Solvent Content, Vs (%): 56.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.83 Crystallization Conditions: 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of 5-Isoquinolinesulfonic Acid (Solved In Dmso, 100Mm) And 20% (V/V) Meoh, pH 6.9, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 6.9 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [X, A] [True] True True True Allosteric, Orthosteric
S9B 7AXT 7AXT_3 isoquinoline-5-carboxylic acid C10H7NO2 c1cc2cnccc2c(c1)C(=O)O 173.168 NaN NaN 1
Mol
Mol
 O=C(O)c1cccc2cnccc12 [NaN] [Y] [1.0] [1.0] [0.948] [0.123] [NaN] [NaN] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline-5-carboxylic acid and PKI (5-24) 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of Isoquinoline-5-Carboxylic Acid (Solved In Dmso, 100Mm) And 20% (V/V) Meoh 2020-11-10 1.860 NaN Cricetulus griseus 0.2264 Transferase Crystal Solvent Content, Vs (%): 56.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.86 Crystallization Conditions: 30Mm Mbt, 1Mm Dtt, 0.1Mm Edta, 75Mm Licl, 0.3Mm Mega8, 0.07Mm Pki, 10Mm Of Isoquinoline-5-Carboxylic Acid (Solved In Dmso, 100Mm) And 20% (V/V) Meoh, Vapor Diffusion, Hanging Drop, Temperature 277K NaN NaN NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
SIJ 3ZO1 3ZO1_3 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE C14H20N6 c1[nH]c2c(n1)c(ncn2)N3CCC4(CCCCN4)CC3 272.349 ['CHEMBL2420909'] NaN 1
Mol
Mol
 c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1 [NaN] [Y] [1.0] [1.0] [0.963] [0.081] [1.15] [1.68] 0 The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors 7 2 X-Ray Diffraction NaN; 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius 2013-02-20 2.000 https://doi.org/10.1016/j.bmc.2013.07.021 Bos taurus 0.1895 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 55.07 Matthews Coefficient, Vm (Angstroms**3/Da): 2.74 Crystallization Conditions: 25Mm Mes-Bistris pH6.5, 75Mm Licl, 1Mm Dtt, 0.1Mm Edta, 1.5Mm Mega8; 4 Degree Celsius, Temperature 277K NaN 6.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 NaN 40.918 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 2.00 2013.0 ligand is compound 12 P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 6.00 IC=1uM IC50 = 1.000 uM 1000.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
SKE 3AMA 3AMA_3 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide C15H12F2N6O3S c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F 394.356 ['CHEMBL191003'] NaN 1
Mol
Mol
 Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F [NaN] [Y] [1.0] [1.0] [0.952] [0.087] [1.87] [1.47] 0 Protein kinase A sixfold mutant model of Aurora B with inhibitor JNJ-7706621 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 25Mm Tris-Hcl, 25Mm Nacl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm (5-24)-Pki,12-20% (V/V) Methanol, 2-Methyl 2,4-Pentanediol, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K 2010-08-18 1.750 https://doi.org/10.1042/BJ20110592 Homo sapiens 0.22306 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.30 Matthews Coefficient, Vm (Angstroms**3/Da): 2.53 Crystallization Conditions: 25Mm Tris-Hcl, 25Mm Nacl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm (5-24)-Pki,12-20% (V/V) Methanol, 2-Methyl 2,4-Pentanediol, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 7.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 6 PKACA 40.856 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha K47R, L95Q, M120L, V123A, Q181K, T183A 2.7.11.11 True [No] 1.75 2011.0 NaN P17612 CAMP-DEPENDENT PROTEIN KINASE 6.53 Ki=0.297uM Ki = 0.297 uM 297.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
SMY 3OW3 3OW3_3 (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine C22H26N6OS C[C@H]1c2c(ncnc2N3CCN(CC3)C(=O)[C@@H](Cc4c[nH]c5c4cccc5)N)CS1 422.546 ['CHEMBL1235979'] NaN 1
Mol
Mol
 C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4c[nH]c5ccccc45)CC3)c21 [NaN] [Y] [1.0] [1.0] [0.815] [0.223] [1.27] [2.95] 0 Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 6.6Mg/Ml Pka With 0.25Mm Pki, 50Mm Bicine, 150Mm Ammonium Acetate, 2Mm Dtt, 8% Peg400, 11% Methanol, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K 2010-09-17 1.900 https://doi.org/10.1016/j.bmcl.2010.09.112 Mus musculus 0.20981 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 53.54 Matthews Coefficient, Vm (Angstroms**3/Da): 2.65 Crystallization Conditions: 6.6Mg/Ml Pka With 0.25Mm Pki, 50Mm Bicine, 150Mm Ammonium Acetate, 2Mm Dtt, 8% Peg400, 11% Methanol, pH 8.0, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 8.0 NaN GNAAAAKKGSEQESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 350 0 PKACA 40.657 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] 1.90 2010.0 compound 26; IC50=742+/-69nM P05132 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 6.13 IC=742nM IC50 = 742.000 nM 742.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
SS3 2UZT 2UZT_3 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE C22H22N4O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccccc4)N 358.436 ['CHEMBL379218'] ['DB08568'] 1
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [1.76] [1.32] 0 PKA structures of AKT, indazole-pyridine inhibitors 1 2 X-Ray Diffraction NaN; NaN 2007-05-01 2.100 https://doi.org/10.1021/JM0701019 Bos taurus 0.313 Transferase Crystal Solvent Content, Vs (%): 56.33 Matthews Coefficient, Vm (Angstroms**3/Da): 2.82 Crystallization Conditions: Null NaN NaN co-crystallized VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 336 0 NaN 39.216 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
SS4 2UZW 2UZW_3 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE C22H21BrN4O Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccc(cc4)Br)N 437.332 ['CHEMBL229855'] ['DB08569'] 1
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [1.14] [1.02] 0 PKA structures of indazole-pyridine series of AKT inhibitors 1 2 X-Ray Diffraction NaN; NaN 2007-05-01 2.200 https://doi.org/10.1021/JM0701019 Bos taurus 0.3277 Transferase Crystal Solvent Content, Vs (%): 53.49 Matthews Coefficient, Vm (Angstroms**3/Da): 2.64 Crystallization Conditions: Null NaN NaN co-crystallized VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 336 0 NaN 39.216 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [E] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
SS5 2UZV 2UZV_3 (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE C29H34N4O2 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4cccc(c4)OCC5CCCCC5)N 470.606 ['CHEMBL226796'] NaN 1
Mol
Mol
 Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)cc12 [NaN] [Y] [1.0] [1.0] [NaN] [NaN] [1.65] [1.27] 0 PKA structures of indazole-pyridine series of AKT inhibitors 1 2 X-Ray Diffraction NaN; NaN 2007-05-01 2.500 https://doi.org/10.1021/JM0701019 Bos taurus 0.316 Transferase Crystal Solvent Content, Vs (%): 53.16 Matthews Coefficient, Vm (Angstroms**3/Da): 2.63 Crystallization Conditions: Null NaN NaN co-crystallized VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 336 0 NaN 39.216 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit NaN 2.7.11.11 True [No] 2.50 2007.0 compound 13au, IC50=1360nM Q3SX13 CAMP-DEPENDENT PROTEIN KINASE, 5.87 IC=1.36uM IC50 = 1.360 uM 1360.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
STU 4C34 4C34_3 STAUROSPORINE C28H26N4O3 C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC 466.531 ['CHEMBL388978'] ['DB02010'] 1
Mol
Mol
 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 [NaN] [Y] [1.0] [1.0] [0.947] [0.086] [1.51] [1.02] 0 PKA-S6K1 Chimera with Staurosporine bound 3 2 X-Ray Diffraction NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol 2013-08-21 1.780 https://doi.org/10.18632/oncotarget.1255 Bos taurus 0.2145 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 49.90 Matthews Coefficient, Vm (Angstroms**3/Da): 2.45 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 MG8 A 1353 6.5 co-crystallized MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 5 NaN 41.029 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha YES 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
T7W 7BB0 7BB0_3 (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid C20H22N6O4 CC(C)(CC(=O)N1Cc2c([nH]cn2)C[C@@H]1c3nc(no3)c4ccncc4)CC(=O)O 410.426 NaN NaN 1
Mol
Mol
 CC(C)(CC(=O)O)CC(=O)N1Cc2nc[nH]c2C[C@@H]1c1nc(-c2ccncc2)no1 [NaN] [Y] [1.0] [1.0] [0.944] [0.104] [0.95] [1.04] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24) 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0.2 Mm Pka In 30 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki And 18-23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-12-16 1.750 NaN Cricetulus griseus 0.2347 Transferase Crystal Solvent Content, Vs (%): 57.76 Matthews Coefficient, Vm (Angstroms**3/Da): 2.91 Crystallization Conditions: 0.2 Mm Pka In 30 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki And 18-23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 7.0, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 7.0 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
T82 7BAQ 7BAQ_3 (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium C16H15BrClN3O2 c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O 396.666 NaN NaN 2
Mol
Mol
 NC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1cccc(Cl)c1 [NaN] [Y] [1.0] [1.0] [0.981] [0.089] [0.34] [0.62] 0 Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24) 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0.2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki And 18-23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-12-16 1.540 NaN Cricetulus griseus 0.2204 Transferase Crystal Solvent Content, Vs (%): 48.60 Matthews Coefficient, Vm (Angstroms**3/Da): 2.39 Crystallization Conditions: 0.2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8, 0.5 Mm Pki And 18-23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 7.0, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 7.0 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.034 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
T82 7BAR 7BAR_2 (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium C16H15BrClN3O2 c1cc(cc(c1)Cl)[C@@H](CN)C(=O)N/N=C/c2ccc(c(c2)Br)O 396.666 NaN NaN 2
Mol
Mol
 NC[C@@H](C(=O)N/N=C/c1ccc(O)c(Br)c1)c1cccc(Cl)c1 [A, B] [Y, Y] [1.0, 1.0] [0.41, 0.59] [0.986, 0.986] [0.107, 0.107] [0.2, 0.22] [0.46, 0.45] 2 Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked) 1 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 0.2 Mm Pka In 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2020-12-16 1.370 NaN Cricetulus griseus 0.1789 Transferase Crystal Solvent Content, Vs (%): 44.20 Matthews Coefficient, Vm (Angstroms**3/Da): 2.20 Crystallization Conditions: 0.2 Mm Pka In 100 Mm Mes-Bis-Tris -Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.2 Mm Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 7.0, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 7.0 NaN GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
UNU 6SNX 6SNX_2 BENZAMIDE C7H7NO c1ccc(cc1)C(=O)N 121.137 ['CHEMBL267373'] NaN 1
Mol
Mol
 NC(=O)c1ccccc1 [NaN, NaN] [N, N] [1.0, 1.0] [1.0, 1.0] [0.813, 0.966] [0.178, 0.073] [0.31, 0.45] [0.19, 0.27] 0 Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with benzamide 2 1 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V)\n0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume 2019-08-27 1.400 https://doi.org/10.1002/anie.202011295 Cricetulus griseus 0.1734 Transferase Crystal Solvent Content, Vs (%): 43.70 Matthews Coefficient, Vm (Angstroms**3/Da): 2.18 Crystallization Conditions: 100 Mm Mes-Bis-Tris-Buffer, 1 Mm Dithiothreitol, 0.1 Mm Sodium Edta, 75 Mm Licl, 0.03 Mega 8 And 23 % Methanol (V/V) 0.003 Ml Drop Volume, 0.5 Ml Reservoir Volume, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 soaked GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFTEF 353 0 PKACA 41.114 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 False [No, No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [2.0] [1.0] [1.0] [A, X] [True] True True True Orthosteric, Allosteric
VUP 4C38 4C38_3 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine C11H12N6O CCn1c2cc(ncc2nc1c3c(non3)N)C 244.253 NaN NaN 1
Mol
Mol
 CCn1c(-c2nonc2N)nc2cnc(C)cc21 [NaN] [Y] [1.0] [1.0] [0.971] [0.06] [0.99] [2.9] 0 PKA-S6K1 Chimera with compound 21e (CCT239066) bound 4 2 X-Ray Diffraction NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol 2013-08-21 1.580 https://doi.org/10.18632/oncotarget.1255 Bos taurus 0.1778 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 55.10 Matthews Coefficient, Vm (Angstroms**3/Da): 2.70 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 NaN 6.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 5 NaN 40.949 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha YES 2.7.11.11 True [No] 1.58 2013.0 IC50 = 17.4 +/- 6.0 nM (AlphaScreen kinase assay) P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 7.76 IC=17.4nM IC50 = 17.400 nM 17.4 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
VX6 3AMB 3AMB_3 CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE C23H28N8OS Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C 464.586 ['CHEMBL572878'] NaN 1
Mol
Mol
 Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 [NaN] [Y] [1.0] [1.0] [0.956] [0.089] [1.79] [1.83] 0 Protein kinase A sixfold mutant model of Aurora B with inhibitor VX-680 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 25Mm Tris-Hcl, 25Mm Nacl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm (5-24)-Pki, 12-20% (V/V) Methanol, 2-Methyl-2,4-Pentanediol 30%, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K 2010-08-18 2.250 https://doi.org/10.1042/BJ20110592 Homo sapiens 0.25622 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: 25Mm Tris-Hcl, 25Mm Nacl, 1.5Mm Octanoyl-N-Methylglucamide, 1Mm (5-24)-Pki, 12-20% (V/V) Methanol, 2-Methyl-2,4-Pentanediol 30%, pH 7.5, Vapor Diffusion, Hanging Drop, Temperature 277K NaN 7.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 6 PKACA 40.856 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha K47R, L95Q, M120L, V123A, Q181K, T183A 2.7.11.11 True [No] 2.25 2011.0 NaN P17612 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 6.18 Ki=0.66uM Ki = 0.660 uM 660.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
XFE 3MVJ 3MVJ_3 (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine C11H15N5 Cc1c[nH]c2c1c(ncn2)[N@]3CC[C@H](C3)N 217.27 ['CHEMBL1173273'] NaN 1
Mol
Mol
 Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12 [NaN, NaN] [Y, Y] [1.0, 1.0] [1.0, 1.0] [0.938, 0.935] [0.141, 0.175] [0.95, 1.02] [3.96, 3.29] 0 Human cyclic AMP-dependent protein kinase PKA inhibitor complex 2 6 X-Ray Diffraction NaN; NaN 2010-05-04 2.490 https://doi.org/10.1021/jm1003842 Homo sapiens 0.30436 Transferase Crystal Solvent Content, Vs (%): 44.41 Matthews Coefficient, Vm (Angstroms**3/Da): 2.21 Crystallization Conditions: Null NaN NaN co-crystallized MGSSHHHHHHSSGLVPRGSHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 371 0 PKACA 42.980 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No, No] 2.49 2010.0 compound 5 P17612 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 5.49 IC=3200nM IC50 = 3200.000 nM 3200.0 nM [A, B, C] [1.0, 0.0, 1.0] [1.0, 0.0, 1.0] [0.0, 0.0, 0.0] [A, nan, A] [False, False, False] False True True Orthosteric; nan; Orthosteric
Y27 2GNF 2GNF_3 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE C14H21N3O C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N 247.336 NaN ['DB08756'] 2
Mol
Mol
 C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 [NaN] [Y] [1.0] [1.0] [0.933] [0.116] [1.57] [1.37] 0 Protein kinase A fivefold mutant model of Rho-kinase with Y-27632 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Methanol, Licl, Mesbistris, Edta, Dtt, Mega8, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K 2006-04-10 2.280 https://doi.org/10.1074/jbc.M512374200 Bos taurus 0.25831 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 52.49 Matthews Coefficient, Vm (Angstroms**3/Da): 2.59 Crystallization Conditions: Methanol, Licl, Mesbistris, Edta, Dtt, Mega8, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYMPGGDMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 7 PKACA 40.695 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit L49I, V123M, E127D, Q181K, T183A 2.7.11.11 True [No] 2.28 2006.0 NaN P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 5.22 IC=6uM IC50 = 6.000 uM 6000.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
Y27 2GNJ 2GNJ_3 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE C14H21N3O C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N 247.336 NaN ['DB08756'] 2
Mol
Mol
 C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 [NaN] [Y] [1.0] [1.0] [0.949] [0.103] [1.26] [1.03] 0 PKA three fold mutant model of Rho-kinase with Y-27632 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; Licl, Mesbistris, Edta, Dtt, Mega8, Methanol, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K 2006-04-10 2.280 https://doi.org/10.1074/jbc.M512374200 Bos taurus 0.26185 Transferase/Transferase Inhibitor Crystal Solvent Content, Vs (%): 51.83 Matthews Coefficient, Vm (Angstroms**3/Da): 2.55 Crystallization Conditions: Licl, Mesbistris, Edta, Dtt, Mega8, Methanol, pH 6.5, Vapor Diffusion, Hanging Drop, Temperature 278K NaN 6.5 co-crystallized GNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTIGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 350 5 PKACA 40.677 cAMP-Dependent Protein Kinase, Alpha-Catalytic Subunit L49I, Q181K, T183A 2.7.11.11 True [No] 2.28 2006.0 NaN P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 5.22 IC=6uM IC50 = 6.000 uM 6000.0 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
YTP 3OOG 3OOG_3 1-(4-hydroxy-3-methylphenyl)ethanone C9H10O2 Cc1cc(ccc1O)C(=O)C 150.174 ['CHEMBL375739'] NaN 1
Mol
Mol
 CC(=O)c1ccc(O)c(C)c1 [NaN] [Y] [1.0] [1.0] [0.925] [0.129] [0.94] [0.86] 0 human cAMP-dependent protein kinase in complex with a small fragment 1 2 X-Ray Diffraction Vapor Diffusion, Sitting Drop; 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K 2010-08-31 2.000 NaN Homo sapiens 0.2762 Transferase Crystal Solvent Content, Vs (%): 51.64 Matthews Coefficient, Vm (Angstroms**3/Da): 2.54 Crystallization Conditions: 5 Mm Mes, 5Mm Bistris-Propane, 75Mm Licl, 1Mm Dtt, 0.1 Mm Edta Equilibrated Against Water/Ethanol, pH 6.9, Vapor Diffusion, Sitting Drop, Temperature 277K NaN 6.9 NaN MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 0 PKACA 40.809 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
Z21 4C37 4C37_3 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine C10H9BrN6O CCn1c2cc(ncc2nc1c3c(non3)N)Br 309.122 NaN NaN 1
Mol
Mol
 CCn1c(-c2nonc2N)nc2cnc(Br)cc21 [NaN] [Y] [1.0] [0.9] [0.991] [0.08] [0.75] [3.2] 0 PKA-S6K1 Chimera with compound 21a (CCT196539) bound 2 2 X-Ray Diffraction NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol 2013-08-21 1.700 https://doi.org/10.18632/oncotarget.1255 Bos taurus 0.1792 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 52.80 Matthews Coefficient, Vm (Angstroms**3/Da): 2.60 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 NaN 6.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 5 NaN 40.949 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha YES 2.7.11.11 True [No] 1.70 2013.0 IC50 = 19.7 +/- 2.6 nM (AlphaScreen kinase assay) P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 7.71 IC=19.7nM IC50 = 19.700 nM 19.7 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ZO9 4C36 4C36_3 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine C13H13N5O c1ccc2c(c1)nc(n2CC3CC3)c4c(non4)N 255.275 ['CHEMBL1078930'] NaN 1
Mol
Mol
 Nc1nonc1-c1nc2ccccc2n1CC1CC1 [NaN] [Y] [1.0] [1.0] [0.957] [0.096] [0.62] [0.72] 0 PKA-S6K1 Chimera with compound 15e (CCT147581) bound 2 2 X-Ray Diffraction NaN; 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol 2013-08-21 1.980 https://doi.org/10.18632/oncotarget.1255 Bos taurus 0.1901 Transferase/Inhibitor Crystal Solvent Content, Vs (%): 52.25 Matthews Coefficient, Vm (Angstroms**3/Da): 2.58 Crystallization Conditions: 18 Mg/Ml Protein In 25Mm Mes-Bis-Tris pH 6.5, 75Mm Licl, 0.1Mm Edta, 1Mm Mega-8, 1Mm Dtt And 1Mm Pki Peptide Mixed 1:1 With 8-16% Aqueous Methanol, pH 6.4 NaN 6.5 soaked MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSYGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVLEYLPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 351 5 NaN 41.029 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha YES 2.7.11.11 True [No] 1.98 2013.0 IC50 (AlphaScreen kinase assay) P00517 CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC 7.70 IC=19.8nM IC50 = 19.800 nM 19.8 nM [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric
ZWG 8SF8 8SF8_3 N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-D-leucinamide C19H22N4O CC(C)C[C@H](C(=O)Nc1ccc(cc1)c2ccnc3c2cc[nH]3)N 322.404 NaN NaN 1
Mol
Mol
 CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1 [NaN] [Y] [1.0] [0.858] [0.82] [0.22] [1.64] [1.2] 0 Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide 1 2 X-Ray Diffraction Vapor Diffusion, Hanging Drop; 13 Mg/Ml Pka\n1.25 Ul + 1.25 Ul\n0.85 Mm Pki(5-24)\n\n25 Mm Bis-Tris pH = 7.0\n150 Mm Kcl\n1.5 Mm N-Octanoyl N-Methylglucamide (Onmg) 2023-04-10 1.700 https://doi.org/10.1021/acs.jmedchem.3c01807 Bos taurus 0.2198 Cytosolic Protein Crystal Solvent Content, Vs (%): 51.89 Matthews Coefficient, Vm (Angstroms**3/Da): 2.56 Crystallization Conditions: 13 Mg/Ml Pka 1.25 Ul + 1.25 Ul 0.85 Mm Pki(5-24) 25 Mm Bis-Tris pH = 7.0 150 Mm Kcl 1.5 Mm N-Octanoyl N- Methylglucamide (Onmg), pH 7, Vapor Diffusion, Hanging Drop NaN 7 co-crystallized GHMGNAAAAKKGSEQESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF 353 0 PKACA 41.113 cAMP-Dependent Protein Kinase Catalytic Subunit Alpha NaN 2.7.11.11 True [No] NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN [A] [1.0] [1.0] [0.0] [A] [False] True True True Orthosteric